(3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol

C26H48O3Si — CID 134942380

IUPAC(3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol
SMILESCC(C)=CCC[C@@H](C)[C@H]1C2COC(O)[C@H]2CC/C=C(\C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O3Si/c1-18(2)12-10-14-20(4)24-22-17-28-25(27)21(22)15-11-13-19(3)16-23(24)29-30(8,9)26(5,6)7/h12-13,20-25,27H,10-11,14-17H2,1-9H3/b19-13+/t20-,21+,22?,23-,24+,25?/m1/s1
InChIKeySUIWBSLLWBUFMH-SMHLUUTFSA-N
MW436.75 g/mol
LogP7.09
Rot. Bonds6

About (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol

(3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol (PubChem CID 134942380) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol.

Molecular Properties

Compound Name(3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol
PubChem CID134942380
Molecular FormulaC26H48O3Si
Molecular Weight436.75 g/mol
Exact Mass436.34
IUPAC Name(3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol
SMILESCC(C)=CCC[C@@H](C)[C@H]1C2COC(O)[C@H]2CC/C=C(\C)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O3Si/c1-18(2)12-10-14-20(4)24-22-17-28-25(27)21(22)15-11-13-19(3)16-23(24)29-30(8,9)26(5,6)7/h12-13,20-25,27H,10-11,14-17H2,1-9H3/b19-13+/t20-,21+,22?,23-,24+,25?/m1/s1
InChIKeySUIWBSLLWBUFMH-SMHLUUTFSA-N
XLogP7.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol with MolForge

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Related Compounds

(3R,3aE,6E,9R,10S,10aS)-3-methoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol
CID 44235202
(4R,5S,6R)-5-[(3S,4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-6,10-dimethylundec-9-en-1-yn-4-ol
CID 44185028
tert-butyl-[(1E,4R,5S,6R)-5-[(3S,4S)-4-ethenyl-5-methoxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane
CID 44185030
(3aS,6E,9R,10S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol
CID 44185031
[(1S,3aS,7aS)-7a-methyl-4-propan-2-yl-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 134934009
tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane
CID 134942377
tert-butyl-[(4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-6,10-dimethylundec-9-en-1-yn-4-yl]oxy-dimethylsilane
CID 134942378
tert-butyl-[(1Z,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-6,10-dimethyl-2-tributylstannyl-1-trimethylsilylundeca-1,9-dien-4-yl]oxy-dimethylsilane
CID 134942379
[(1S,3aS,7aS)-7a-methyl-4-(2-methylpropyl)-1-(2-trimethylsilylethoxymethoxy)-2,3,6,7-tetrahydro-1H-inden-3a-yl]methanol
CID 162417034
(3aE,6E)-1,3-dimethoxy-7-methyl-10-(6-methylhept-5-en-2-yl)-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol
CID 177578655
(1S,3S,3aE,6E,9R,10S)-10-[(1R)-1,5-dimethylhex-4-enyl]-1,3-diethoxy-7-methyl-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol
CID 129906421
(1S,3aE,6E,9R,10S,10aS)-1-methoxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-ol
CID 163111681

Frequently Asked Questions

What is the IUPAC name of (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol?
The IUPAC name of (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol (CID 134942380) is (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol.
What is the SMILES notation for (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol?
The canonical SMILES for (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol is CC(C)=CCC[C@@H](C)[C@H]1C2COC(O)[C@H]2CC/C=C(\C)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol?
The InChIKey is SUIWBSLLWBUFMH-SMHLUUTFSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-18(2)12-10-14-20(4)24-22-17-28-25(27)21(22)15-11-13-19(3)16-23(24)29-30(8,9)26(5,6)7/h12-13,20-25,27H,10-11,14-17H2,1-9H3/b19-13+/t20-,21+,22?,23-,24+,25?/m1/s1.
What are the key properties of (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol?
(3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol has a molecular weight of 436.75 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,9R,10S)-9-[tert-butyl(dimethyl)silyl]oxy-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,3a,4,5,8,9,10,10a-octahydro-1H-cyclonona[c]furan-3-ol is sourced from PubChem (CID 134942380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).