(1S,3S,5S,8S,10S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol

C28H50O2Si — CID 134917075

IUPAC(1S,3S,5S,8S,10S)-10-[diethyl(propan-2-yl)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](CC)(CC)C(C)C)C[C@]2(C)CC[C@@H]1O)C3(C)C
InChIInChI=1S/C28H50O2Si/c1-11-31(12-2,19(3)4)30-24-18-27(9)15-14-23(29)21(6)22(27)17-28(10)16-13-20(5)25(24)26(28,7)8/h19,22-24,29H,6,11-18H2,1-5,7-10H3/t22-,23+,24+,27+,28+/m1/s1
InChIKeyFDJKCHHWGGEJIV-FGEHTDNMSA-N
MW446.79 g/mol
LogP8.04
Rot. Bonds5

About (1S,3S,5S,8S,10S)-10-[diethyl(propan-2-yl)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-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol (PubChem CID 134917075) has the molecular formula C28H50O2Si and a molecular weight of 446.79 g/mol. Its IUPAC name is (1S,3S,5S,8S,10S)-10-[diethyl(propan-2-yl)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-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol
PubChem CID134917075
Molecular FormulaC28H50O2Si
Molecular Weight446.79 g/mol
Exact Mass446.36
IUPAC Name(1S,3S,5S,8S,10S)-10-[diethyl(propan-2-yl)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](CC)(CC)C(C)C)C[C@]2(C)CC[C@@H]1O)C3(C)C
InChIInChI=1S/C28H50O2Si/c1-11-31(12-2,19(3)4)30-24-18-27(9)15-14-23(29)21(6)22(27)17-28(10)16-13-20(5)25(24)26(28,7)8/h19,22-24,29H,6,11-18H2,1-5,7-10H3/t22-,23+,24+,27+,28+/m1/s1
InChIKeyFDJKCHHWGGEJIV-FGEHTDNMSA-N
XLogP8.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.79
LogP ≤ 58.04
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

(3S,4aS,6S,12aR)-1,2,3,4,4a,5,6,7,8,11,12,12a-Dodecahydro-9,12a,13,13-tetramethyl-4-methylene-6,10-methanobenzocyclodecen-3-ol
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-[diethyl(propan-2-yl)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-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol (CID 134917075) is (1S,3S,5S,8S,10S)-10-[diethyl(propan-2-yl)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-[diethyl(propan-2-yl)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-[diethyl(propan-2-yl)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](CC)(CC)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-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol?
The InChIKey is FDJKCHHWGGEJIV-FGEHTDNMSA-N. The full InChI is InChI=1S/C28H50O2Si/c1-11-31(12-2,19(3)4)30-24-18-27(9)15-14-23(29)21(6)22(27)17-28(10)16-13-20(5)25(24)26(28,7)8/h19,22-24,29H,6,11-18H2,1-5,7-10H3/t22-,23+,24+,27+,28+/m1/s1.
What are the key properties of (1S,3S,5S,8S,10S)-10-[diethyl(propan-2-yl)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-[diethyl(propan-2-yl)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 446.79 g/mol, XLogP of 8.04, 5 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-[diethyl(propan-2-yl)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 134917075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).