(1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one

C20H28O2 — CID 162961734

IUPAC(1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one
SMILESCC1(C)C(=O)C(O)=C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C20H28O2/c1-17(2)14-6-8-20-10-9-18(3,12-20)7-5-15(20)19(14,4)11-13(21)16(17)22/h9-11,14-15,21H,5-8,12H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1
InChIKeyMHYJOHLBBUYXHA-DGWIIEBVSA-N
MW300.44 g/mol
LogP4.82
Rot. Bonds

About (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one

(1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one (PubChem CID 162961734) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one.

Molecular Properties

Compound Name(1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one
PubChem CID162961734
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one
SMILESCC1(C)C(=O)C(O)=C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C20H28O2/c1-17(2)14-6-8-20-10-9-18(3,12-20)7-5-15(20)19(14,4)11-13(21)16(17)22/h9-11,14-15,21H,5-8,12H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1
InChIKeyMHYJOHLBBUYXHA-DGWIIEBVSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one?
The IUPAC name of (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one (CID 162961734) is (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one.
What is the SMILES notation for (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one?
The canonical SMILES for (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one is CC1(C)C(=O)C(O)=C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3.
What is the InChIKey of (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one?
The InChIKey is MHYJOHLBBUYXHA-DGWIIEBVSA-N. The full InChI is InChI=1S/C20H28O2/c1-17(2)14-6-8-20-10-9-18(3,12-20)7-5-15(20)19(14,4)11-13(21)16(17)22/h9-11,14-15,21H,5-8,12H2,1-4H3/t14-,15+,18-,19-,20+/m1/s1.
What are the key properties of (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one?
(1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one has a molecular weight of 300.44 g/mol, XLogP of 4.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one is sourced from PubChem (CID 162961734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).