(1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one

C20H28O3 — CID 163188943

IUPAC(1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one
SMILESC[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(C(=O)C(O)=C[C@@]4(C)CO)[C@@H]3CC1)C2
InChIInChI=1S/C20H28O3/c1-17-6-4-15-19(3)14(5-7-20(15,11-17)9-8-17)18(2,12-21)10-13(22)16(19)23/h8-10,14-15,21-22H,4-7,11-12H2,1-3H3/t14-,15+,17-,18+,19-,20+/m1/s1
InChIKeyMWGKQXUYBPDMTJ-YSDUZXLGSA-N
MW316.44 g/mol
LogP3.79
Rot. Bonds1

About (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one

(1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one (PubChem CID 163188943) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one.

Molecular Properties

Compound Name(1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one
PubChem CID163188943
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one
SMILESC[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(C(=O)C(O)=C[C@@]4(C)CO)[C@@H]3CC1)C2
InChIInChI=1S/C20H28O3/c1-17-6-4-15-19(3)14(5-7-20(15,11-17)9-8-17)18(2,12-21)10-13(22)16(19)23/h8-10,14-15,21-22H,4-7,11-12H2,1-3H3/t14-,15+,17-,18+,19-,20+/m1/s1
InChIKeyMWGKQXUYBPDMTJ-YSDUZXLGSA-N
XLogP3.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one?
The IUPAC name of (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one (CID 163188943) is (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one.
What is the SMILES notation for (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one?
The canonical SMILES for (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one is C[C@]12C=C[C@@]3(CC[C@H]4[C@@](C)(C(=O)C(O)=C[C@@]4(C)CO)[C@@H]3CC1)C2.
What is the InChIKey of (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one?
The InChIKey is MWGKQXUYBPDMTJ-YSDUZXLGSA-N. The full InChI is InChI=1S/C20H28O3/c1-17-6-4-15-19(3)14(5-7-20(15,11-17)9-8-17)18(2,12-21)10-13(22)16(19)23/h8-10,14-15,21-22H,4-7,11-12H2,1-3H3/t14-,15+,17-,18+,19-,20+/m1/s1.
What are the key properties of (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one?
(1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one has a molecular weight of 316.44 g/mol, XLogP of 3.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,9S,10R,13S)-7-hydroxy-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-6,14-dien-8-one is sourced from PubChem (CID 163188943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).