(1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol

C20H32O2 — CID 162919083

IUPAC(1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol
SMILESC=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)[C@H]2O
InChIInChI=1S/C20H32O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(20)22/h12,15,17-19,21-22H,2,5-11H2,1,3-4H3/t12-,15+,17-,18-,19+,20-/m0/s1
InChIKeyKKUYFJMPBSOTQV-HYOCNQDTSA-N
MW304.47 g/mol
LogP4.23
Rot. Bonds

About (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol

(1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol (PubChem CID 162919083) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol.

Molecular Properties

Compound Name(1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol
PubChem CID162919083
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol
SMILESC=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)[C@H]2O
InChIInChI=1S/C20H32O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(20)22/h12,15,17-19,21-22H,2,5-11H2,1,3-4H3/t12-,15+,17-,18-,19+,20-/m0/s1
InChIKeyKKUYFJMPBSOTQV-HYOCNQDTSA-N
XLogP4.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol with MolForge

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Related Compounds

(1R,2E,6S,10R,11R,12S,15S)-2,6,12,16-tetramethyltricyclo[7.5.2.012,15]hexadeca-2,9(16)-diene-10,11-diol
CID 15715166
(3-acetyloxy-10,11-dihydroxy-12,16-dimethyl-2-methylidene-6-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl)methyl acetate
CID 162923648
(1R,2S,3R,6R,7R)-6-methyl-8-methylidenetricyclo[5.3.0.02,6]decan-3-ol
CID 10535328
(1S,2S,4aR,8R,8aS)-2,8-dimethyl-5-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalene-1,2-diol
CID 91895386
[(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
CID 162859664
3,5,6-trimethyl-9-methylidene-2,3a,6,7,8,9a-hexahydro-1H-cyclopenta[8]annulen-3-ol
CID 75226749
1-ethylidene-5-methylcyclooctane
CID 20872963
(3aS)-1,7a-dimethyl-4-methylidene-2,3,3a,5,6,7-hexahydro-1H-indene
CID 142040574
4-methyl-4-(1-methylidene-2,3,3a,4,5,6,7,7a-octahydroinden-5-yl)cyclohexan-1-ol
CID 88972387
(2R,4aS,8aR)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163193268
(1R,2R,4aS,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-ol
CID 163013781
7-methyl-2-methylidenebicyclo[4.1.1]octane
CID 144638297

Frequently Asked Questions

What is the IUPAC name of (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol?
The IUPAC name of (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol (CID 162919083) is (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol.
What is the SMILES notation for (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol?
The canonical SMILES for (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol is C=C1CCC[C@H](C)CCC2=C(C)[C@H]3[C@@H]1CC[C@]3(C)[C@H](O)[C@H]2O.
What is the InChIKey of (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol?
The InChIKey is KKUYFJMPBSOTQV-HYOCNQDTSA-N. The full InChI is InChI=1S/C20H32O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(20)22/h12,15,17-19,21-22H,2,5-11H2,1,3-4H3/t12-,15+,17-,18-,19+,20-/m0/s1.
What are the key properties of (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol?
(1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol has a molecular weight of 304.47 g/mol, XLogP of 4.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,10S,11S,12S,15R)-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-10,11-diol is sourced from PubChem (CID 162919083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).