(3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one

C20H28O2 — CID 11130380

IUPAC(3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one
SMILESC=C1CC/C=C(/C)[C@@H]2C(=O)C3=C(CC[C@@H](CC1)C3(C)C)[C@@H]2O
InChIInChI=1S/C20H28O2/c1-12-6-5-7-13(2)16-18(21)15-11-10-14(9-8-12)20(3,4)17(15)19(16)22/h7,14,16,18,21H,1,5-6,8-11H2,2-4H3/b13-7-/t14-,16+,18+/m1/s1
InChIKeyNFIMVVUHGOJOGK-DBNFJLELSA-N
MW300.44 g/mol
LogP4.36
Rot. Bonds

About (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one

(3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one (PubChem CID 11130380) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one.

Molecular Properties

Compound Name(3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one
PubChem CID11130380
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one
SMILESC=C1CC/C=C(/C)[C@@H]2C(=O)C3=C(CC[C@@H](CC1)C3(C)C)[C@@H]2O
InChIInChI=1S/C20H28O2/c1-12-6-5-7-13(2)16-18(21)15-11-10-14(9-8-12)20(3,4)17(15)19(16)22/h7,14,16,18,21H,1,5-6,8-11H2,2-4H3/b13-7-/t14-,16+,18+/m1/s1
InChIKeyNFIMVVUHGOJOGK-DBNFJLELSA-N
XLogP4.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.36
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 (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one?
The IUPAC name of (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one (CID 11130380) is (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one.
What is the SMILES notation for (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one?
The canonical SMILES for (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one is C=C1CC/C=C(/C)[C@@H]2C(=O)C3=C(CC[C@@H](CC1)C3(C)C)[C@@H]2O.
What is the InChIKey of (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one?
The InChIKey is NFIMVVUHGOJOGK-DBNFJLELSA-N. The full InChI is InChI=1S/C20H28O2/c1-12-6-5-7-13(2)16-18(21)15-11-10-14(9-8-12)20(3,4)17(15)19(16)22/h7,14,16,18,21H,1,5-6,8-11H2,2-4H3/b13-7-/t14-,16+,18+/m1/s1.
What are the key properties of (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one?
(3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one has a molecular weight of 300.44 g/mol, XLogP of 4.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E,11R,16R)-16-hydroxy-4,15,15-trimethyl-8-methylidenetricyclo[9.3.1.13,14]hexadeca-1(14),4-dien-2-one is sourced from PubChem (CID 11130380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).