(1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one

C20H30O2 — CID 6712174

IUPAC(1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one
SMILESCC1=C[C@@]2(C)C=C[C@@H]1C(=O)C1(C)CCC(O)(C(C)C)[C@H]1CC2
InChIInChI=1S/C20H30O2/c1-13(2)20(22)11-10-19(5)16(20)7-9-18(4)8-6-15(17(19)21)14(3)12-18/h6,8,12-13,15-16,22H,7,9-11H2,1-5H3/t15-,16-,18-,19?,20?/m0/s1
InChIKeyKRLWHAXLRGQYFO-WCDCJWDKSA-N
MW302.46 g/mol
LogP4.29
Rot. Bonds1

About (1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one

(1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one (PubChem CID 6712174) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one.

Molecular Properties

Compound Name(1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one
PubChem CID6712174
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one
SMILESCC1=C[C@@]2(C)C=C[C@@H]1C(=O)C1(C)CCC(O)(C(C)C)[C@H]1CC2
InChIInChI=1S/C20H30O2/c1-13(2)20(22)11-10-19(5)16(20)7-9-18(4)8-6-15(17(19)21)14(3)12-18/h6,8,12-13,15-16,22H,7,9-11H2,1-5H3/t15-,16-,18-,19?,20?/m0/s1
InChIKeyKRLWHAXLRGQYFO-WCDCJWDKSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one?
The IUPAC name of (1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one (CID 6712174) is (1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one.
What is the SMILES notation for (1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one?
The canonical SMILES for (1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one is CC1=C[C@@]2(C)C=C[C@@H]1C(=O)C1(C)CCC(O)(C(C)C)[C@H]1CC2.
What is the InChIKey of (1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one?
The InChIKey is KRLWHAXLRGQYFO-WCDCJWDKSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)20(22)11-10-19(5)16(20)7-9-18(4)8-6-15(17(19)21)14(3)12-18/h6,8,12-13,15-16,22H,7,9-11H2,1-5H3/t15-,16-,18-,19?,20?/m0/s1.
What are the key properties of (1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one?
(1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one has a molecular weight of 302.46 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,10R)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one is sourced from PubChem (CID 6712174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).