(4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one

C32H48O6Si — CID 134945795

IUPAC(4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one
SMILESC=C[C@@]1(COCc2ccccc2)C(O[Si](C(C)C)(C(C)C)C(C)C)=CC[C@@]23C(=O)COC[C@@H]2CCO[C@@]13OC
InChIInChI=1S/C32H48O6Si/c1-9-30(22-36-19-26-13-11-10-12-14-26)29(38-39(23(2)3,24(4)5)25(6)7)15-17-31-27(20-35-21-28(31)33)16-18-37-32(30,31)34-8/h9-15,23-25,27H,1,16-22H2,2-8H3/t27-,30+,31-,32-/m0/s1
InChIKeyLGFSGGABXSWGMA-JMYGOUQNSA-N
MW556.82 g/mol
LogP6.82
Rot. Bonds11

About (4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one

(4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one (PubChem CID 134945795) has the molecular formula C32H48O6Si and a molecular weight of 556.82 g/mol. Its IUPAC name is (4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one.

Molecular Properties

Compound Name(4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one
PubChem CID134945795
Molecular FormulaC32H48O6Si
Molecular Weight556.82 g/mol
Exact Mass556.32
IUPAC Name(4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one
SMILESC=C[C@@]1(COCc2ccccc2)C(O[Si](C(C)C)(C(C)C)C(C)C)=CC[C@@]23C(=O)COC[C@@H]2CCO[C@@]13OC
InChIInChI=1S/C32H48O6Si/c1-9-30(22-36-19-26-13-11-10-12-14-26)29(38-39(23(2)3,24(4)5)25(6)7)15-17-31-27(20-35-21-28(31)33)16-18-37-32(30,31)34-8/h9-15,23-25,27H,1,16-22H2,2-8H3/t27-,30+,31-,32-/m0/s1
InChIKeyLGFSGGABXSWGMA-JMYGOUQNSA-N
XLogP6.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.82
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4aS,6S,8aR)-4a-[1,3-bis(phenylmethoxy)propan-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methylspiro[1,5,6,8a-tetrahydroisochromene-3,2'-oxolane]-4-one
CID 11445061
(E)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]prop-2-en-1-one
CID 14081631
1-[(2R)-2-[(2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-4-methylhepta-2,4-dienoxy]oxolan-2-yl]-4-phenylmethoxy-3-(phenylmethoxymethyl)butan-1-one
CID 134879195
(4S,6R,11R)-11-[(E,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethylpent-1-enyl]-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3,7-trioxaspiro[5.5]undecan-9-one
CID 134903463
(2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one
CID 10860105
(1S)-1-[(2R,4aR,6R,7S,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-phenylmethoxypropan-2-one
CID 11124257
(4aR,6R,7S,8aS)-2-phenyl-7-phenylmethoxy-6-(2-trimethylsilylethoxy)-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 14215356
(2R,4aR,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-one
CID 58060720
(2S,6S,8S)-2,8-bis(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxy-1,7-dioxaspiro[5.5]undec-4-en-10-one
CID 10651352
(2R,4S,4aR,6R,8aR)-6-but-3-enyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxy-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
CID 10719877
(1S,5S,9R,10S,13R,14S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-3,3,12,12,15-pentamethyl-8-methylidene-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-11-one
CID 10930304
(1S,5S,9S,10S,11S,14S,15S)-11-[dicyclohexyl(methyl)silyl]oxy-3,3,12,12-tetramethyl-8-methylidene-11-(3-oxobutyl)-10,14-bis(phenylmethoxy)-2,4-dioxatricyclo[7.5.1.05,15]pentadecan-13-one
CID 10963861

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one?
The IUPAC name of (4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one (CID 134945795) is (4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one.
What is the SMILES notation for (4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one?
The canonical SMILES for (4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one is C=C[C@@]1(COCc2ccccc2)C(O[Si](C(C)C)(C(C)C)C(C)C)=CC[C@@]23C(=O)COC[C@@H]2CCO[C@@]13OC.
What is the InChIKey of (4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one?
The InChIKey is LGFSGGABXSWGMA-JMYGOUQNSA-N. The full InChI is InChI=1S/C32H48O6Si/c1-9-30(22-36-19-26-13-11-10-12-14-26)29(38-39(23(2)3,24(4)5)25(6)7)15-17-31-27(20-35-21-28(31)33)16-18-37-32(30,31)34-8/h9-15,23-25,27H,1,16-22H2,2-8H3/t27-,30+,31-,32-/m0/s1.
What are the key properties of (4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one?
(4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one has a molecular weight of 556.82 g/mol, XLogP of 6.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS,8R,11aS)-8-ethenyl-7a-methoxy-8-(phenylmethoxymethyl)-9-tri(propan-2-yl)silyloxy-4a,5,6,11-tetrahydro-4H-pyrano[3,4-d]chromen-1-one is sourced from PubChem (CID 134945795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).