(1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one

C46H58O10Si — CID 102150168

IUPAC(1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one
SMILESCOc1ccc([C@@H]2OC[C@H]3O[C@H]4CC(=O)[C@H](C[C@H]5O[C@H]6CC=CCO[C@@H]6[C@@H](OCc6cccc7ccccc67)[C@@H]5O[Si](C)(C)C(C)(C)C)O[C@@H]4C/C=C\[C@@H]3O2)cc1
InChIInChI=1S/C46H58O10Si/c1-46(2,3)57(5,6)56-43-40(53-37-17-9-10-24-49-42(37)44(43)50-27-31-15-11-14-29-13-7-8-16-33(29)31)26-38-34(47)25-39-35(52-38)18-12-19-36-41(54-39)28-51-45(55-36)30-20-22-32(48-4)23-21-30/h7-16,19-23,35-45H,17-18,24-28H2,1-6H3/b19-12-/t35-,36+,37+,38+,39+,40-,41-,42+,43-,44-,45-/m1/s1
InChIKeyXCYPJMVRFBHUEP-DWEDEAIVSA-N
MW799.05 g/mol
LogP8.18
Rot. Bonds9

About (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one

(1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one (PubChem CID 102150168) has the molecular formula C46H58O10Si and a molecular weight of 799.05 g/mol. Its IUPAC name is (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one.

Molecular Properties

Compound Name(1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one
PubChem CID102150168
Molecular FormulaC46H58O10Si
Molecular Weight799.05 g/mol
Exact Mass798.38
IUPAC Name(1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one
SMILESCOc1ccc([C@@H]2OC[C@H]3O[C@H]4CC(=O)[C@H](C[C@H]5O[C@H]6CC=CCO[C@@H]6[C@@H](OCc6cccc7ccccc67)[C@@H]5O[Si](C)(C)C(C)(C)C)O[C@@H]4C/C=C\[C@@H]3O2)cc1
InChIInChI=1S/C46H58O10Si/c1-46(2,3)57(5,6)56-43-40(53-37-17-9-10-24-49-42(37)44(43)50-27-31-15-11-14-29-13-7-8-16-33(29)31)26-38-34(47)25-39-35(52-38)18-12-19-36-41(54-39)28-51-45(55-36)30-20-22-32(48-4)23-21-30/h7-16,19-23,35-45H,17-18,24-28H2,1-6H3/b19-12-/t35-,36+,37+,38+,39+,40-,41-,42+,43-,44-,45-/m1/s1
InChIKeyXCYPJMVRFBHUEP-DWEDEAIVSA-N
XLogP8.18
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.05
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[(2R,4aR,6S,7R,9Z,10aS)-6-ethenyl-2-(4-methoxyphenyl)-4,4a,6,7,8,10a-hexahydro-[1,3]dioxino[5,4-b]oxocin-7-yl]oxy]-3-[(2R,3R,4R,4aS,9aS)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propanoate
CID 11787739
(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one
CID 52937203
[(2R,4aR,6R,7S,8S,8aR)-6-(benzenesulfinyl)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 11767246
tert-butyl-dimethyl-[[(1S,3R,6R,8R,10S)-12-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.5.0.03,8]pentadec-13-en-9-yl]oxy]silane
CID 101220698
[(4S,5S)-4-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11685963
[(2R,4aR,6S,7R,8aS)-2-(4-methoxyphenyl)-6-(3-phenylsulfanylpropyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 11752918
[(2S,4aR,6S,7R,8S,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 2,2-dimethylpropanoate
CID 10984609
(4aR,6S,7R,8S,8aS)-2-(4-methoxyphenyl)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 67229561
(2R,4aR,6R,7R,8S,8aS)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 124638624
(4aS,6S,7S,8S,8aR)-7,8-bis[(4-methoxyphenyl)methoxy]-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 163285030
[(2R,4aS,6R,7R,9Z,11aS)-6-ethenyl-2-(4-methoxyphenyl)-4a,6,7,8,11,11a-hexahydro-4H-[1,3]dioxino[5,4-b]oxonin-7-yl]oxy-tert-butyl-diphenylsilane
CID 101470888
(2R,4aR,6R,7R,8R,8aR)-2-(4-methoxyphenyl)-6-methyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97302296

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one?
The IUPAC name of (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one (CID 102150168) is (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one.
What is the SMILES notation for (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one?
The canonical SMILES for (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one is COc1ccc([C@@H]2OC[C@H]3O[C@H]4CC(=O)[C@H](C[C@H]5O[C@H]6CC=CCO[C@@H]6[C@@H](OCc6cccc7ccccc67)[C@@H]5O[Si](C)(C)C(C)(C)C)O[C@@H]4C/C=C\[C@@H]3O2)cc1.
What is the InChIKey of (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one?
The InChIKey is XCYPJMVRFBHUEP-DWEDEAIVSA-N. The full InChI is InChI=1S/C46H58O10Si/c1-46(2,3)57(5,6)56-43-40(53-37-17-9-10-24-49-42(37)44(43)50-27-31-15-11-14-29-13-7-8-16-33(29)31)26-38-34(47)25-39-35(52-38)18-12-19-36-41(54-39)28-51-45(55-36)30-20-22-32(48-4)23-21-30/h7-16,19-23,35-45H,17-18,24-28H2,1-6H3/b19-12-/t35-,36+,37+,38+,39+,40-,41-,42+,43-,44-,45-/m1/s1.
What are the key properties of (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one?
(1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one has a molecular weight of 799.05 g/mol, XLogP of 8.18, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,8S,9Z,12R,14S)-14-[[(2R,3R,4R,4aS,9aS)-3-[tert-butyl(dimethyl)silyl]oxy-4-(naphthalen-1-ylmethoxy)-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]methyl]-6-(4-methoxyphenyl)-2,5,7,13-tetraoxatricyclo[10.4.0.03,8]hexadec-9-en-15-one is sourced from PubChem (CID 102150168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).