(1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol

C34H64O5Si2 — CID 10627540

IUPAC(1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol
SMILESCCCC[C@H]1C=C2COC[C@]3(O)[C@@H](C(C)(C)C)C=C[C@@](CO[Si](C)(C)C(C)(C)C)([C@H]1O)[C@@]23CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H64O5Si2/c1-15-16-17-25-20-26-21-37-24-34(36)27(29(2,3)4)18-19-32(28(25)35,22-38-40(11,12)30(5,6)7)33(26,34)23-39-41(13,14)31(8,9)10/h18-20,25,27-28,35-36H,15-17,21-24H2,1-14H3/t25-,27+,28-,32+,33+,34-/m0/s1
InChIKeyFESRILBQOJWVCW-JCAGBJEDSA-N
MW609.05 g/mol
LogP8.10
Rot. Bonds9

About (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol

(1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol (PubChem CID 10627540) has the molecular formula C34H64O5Si2 and a molecular weight of 609.05 g/mol. Its IUPAC name is (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol.

Molecular Properties

Compound Name(1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol
PubChem CID10627540
Molecular FormulaC34H64O5Si2
Molecular Weight609.05 g/mol
Exact Mass608.43
IUPAC Name(1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol
SMILESCCCC[C@H]1C=C2COC[C@]3(O)[C@@H](C(C)(C)C)C=C[C@@](CO[Si](C)(C)C(C)(C)C)([C@H]1O)[C@@]23CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H64O5Si2/c1-15-16-17-25-20-26-21-37-24-34(36)27(29(2,3)4)18-19-32(28(25)35,22-38-40(11,12)30(5,6)7)33(26,34)23-39-41(13,14)31(8,9)10/h18-20,25,27-28,35-36H,15-17,21-24H2,1-14H3/t25-,27+,28-,32+,33+,34-/m0/s1
InChIKeyFESRILBQOJWVCW-JCAGBJEDSA-N
XLogP8.10
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.05
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol with MolForge

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Related Compounds

4-[(2,2-Ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methyl]-2-(hydroxymethyl)oxan-3-ol
CID 134864926
(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol
CID 134870631
(1E,3S,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
CID 59027050
(1E,3R,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
CID 59280786
(1E,4S,6E,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
CID 59280810
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]ethanol
CID 60088525
(1E,6E)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylidenetrideca-1,6-dien-4-ol
CID 68711304
3,8-Bis-(tert-butyl-dimethyl-silanyloxy)-13-{6-[2-(tert-butyl-dimethyl-silanyloxy)-ethyl]-3,6-dihydro-2H-pyran-2-yl}-12-methyl-1-(4-methyl-3,6-dihydro-2H-pyran-2-yl)-10-methylene-trideca-1,6-dien-4-ol
CID 68711307
3-[[(6aS,10aS)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-4a,6a,7,10,10a,10b-hexahydrobenzo[c]chromen-9-yl]methoxy]propane-1,2-diol
CID 71188845
(4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
CID 90688524
(3S,4S,12S)-3,8-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-2-yl]-12-methyl-1-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-10-methylidenetrideca-1,6-dien-4-ol
CID 90955496
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]ethanol
CID 91228685

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol?
The IUPAC name of (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol (CID 10627540) is (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol.
What is the SMILES notation for (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol?
The canonical SMILES for (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol is CCCC[C@H]1C=C2COC[C@]3(O)[C@@H](C(C)(C)C)C=C[C@@](CO[Si](C)(C)C(C)(C)C)([C@H]1O)[C@@]23CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol?
The InChIKey is FESRILBQOJWVCW-JCAGBJEDSA-N. The full InChI is InChI=1S/C34H64O5Si2/c1-15-16-17-25-20-26-21-37-24-34(36)27(29(2,3)4)18-19-32(28(25)35,22-38-40(11,12)30(5,6)7)33(26,34)23-39-41(13,14)31(8,9)10/h18-20,25,27-28,35-36H,15-17,21-24H2,1-14H3/t25-,27+,28-,32+,33+,34-/m0/s1.
What are the key properties of (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol?
(1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol has a molecular weight of 609.05 g/mol, XLogP of 8.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8S,9R,12R,13R)-7-butyl-12-tert-butyl-9,13-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxatricyclo[7.3.1.05,13]trideca-5,10-diene-1,8-diol is sourced from PubChem (CID 10627540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).