(1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol

C27H48O2Si — CID 134917073

IUPAC(1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol
SMILESC=C1[C@H]2C[C@]3(C)CCC(C)=C([C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)CC[C@@H]1O)C3(C)C
InChIInChI=1S/C27H48O2Si/c1-18-12-15-27(9)16-20-19(2)21(28)13-14-26(20,8)17-22(23(18)25(27,6)7)29-30(10,11)24(3,4)5/h20-22,28H,2,12-17H2,1,3-11H3/t20-,21+,22+,26+,27+/m1/s1
InChIKeyLSAMFOBZLJAIGY-NBUKGNKGSA-N
MW432.77 g/mol
LogP7.65
Rot. Bonds2

About (1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol

(1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol (PubChem CID 134917073) has the molecular formula C27H48O2Si and a molecular weight of 432.77 g/mol. Its IUPAC name is (1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol.

Molecular Properties

Compound Name(1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol
PubChem CID134917073
Molecular FormulaC27H48O2Si
Molecular Weight432.77 g/mol
Exact Mass432.34
IUPAC Name(1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol
SMILESC=C1[C@H]2C[C@]3(C)CCC(C)=C([C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)CC[C@@H]1O)C3(C)C
InChIInChI=1S/C27H48O2Si/c1-18-12-15-27(9)16-20-19(2)21(28)13-14-26(20,8)17-22(23(18)25(27,6)7)29-30(10,11)24(3,4)5/h20-22,28H,2,12-17H2,1,3-11H3/t20-,21+,22+,26+,27+/m1/s1
InChIKeyLSAMFOBZLJAIGY-NBUKGNKGSA-N
XLogP7.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.77
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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CID 443485
Taxa-4(20),11(12)-dien-5alpha,13alpha-diol
CID 443487
(2S,4aS,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 13970378
(2R,4aR,8R,8aR)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol
CID 14109701
5-(5-Hydroxy-3-methylpent-3-enyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 85281690
(2S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 100914078
(2S,4aR,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 163092020
(1R,2R,3S,5S,8R)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-2,5-diol
CID 10518634
[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 11409360
(2S,4aR,8R,8aR)-8-[(E)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalen-2-ol
CID 14109699
8,12,15,15-Tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol
CID 22239689
(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylhex-4-en-3-ol
CID 10595092

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol?
The IUPAC name of (1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol (CID 134917073) is (1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol.
What is the SMILES notation for (1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol?
The canonical SMILES for (1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol is C=C1[C@H]2C[C@]3(C)CCC(C)=C([C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)CC[C@@H]1O)C3(C)C.
What is the InChIKey of (1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol?
The InChIKey is LSAMFOBZLJAIGY-NBUKGNKGSA-N. The full InChI is InChI=1S/C27H48O2Si/c1-18-12-15-27(9)16-20-19(2)21(28)13-14-26(20,8)17-22(23(18)25(27,6)7)29-30(10,11)24(3,4)5/h20-22,28H,2,12-17H2,1,3-11H3/t20-,21+,22+,26+,27+/m1/s1.
What are the key properties of (1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol?
(1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol has a molecular weight of 432.77 g/mol, XLogP of 7.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol is sourced from PubChem (CID 134917073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).