(1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one

C20H28O3 — CID 118737230

IUPAC(1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one
SMILESC=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)C2=CC[C@]1(O)C3
InChIInChI=1S/C20H28O3/c1-13-16(22)19-9-5-14-17(2,12-21)7-4-8-18(14,3)15(19)6-10-20(13,23)11-19/h6,14,21,23H,1,4-5,7-12H2,2-3H3/t14-,17-,18-,19-,20+/m1/s1
InChIKeyHCZYQWZXOMCLRO-CBFGRJNTSA-N
MW316.44 g/mol
LogP3.16
Rot. Bonds1

About (1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one

(1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one (PubChem CID 118737230) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one.

Molecular Properties

Compound Name(1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one
PubChem CID118737230
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one
SMILESC=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)C2=CC[C@]1(O)C3
InChIInChI=1S/C20H28O3/c1-13-16(22)19-9-5-14-17(2,12-21)7-4-8-18(14,3)15(19)6-10-20(13,23)11-19/h6,14,21,23H,1,4-5,7-12H2,2-3H3/t14-,17-,18-,19-,20+/m1/s1
InChIKeyHCZYQWZXOMCLRO-CBFGRJNTSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one?
The IUPAC name of (1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one (CID 118737230) is (1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one.
What is the SMILES notation for (1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one?
The canonical SMILES for (1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one is C=C1C(=O)[C@@]23CC[C@@H]4[C@@](C)(CO)CCC[C@@]4(C)C2=CC[C@]1(O)C3.
What is the InChIKey of (1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one?
The InChIKey is HCZYQWZXOMCLRO-CBFGRJNTSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-16(22)19-9-5-14-17(2,12-21)7-4-8-18(14,3)15(19)6-10-20(13,23)11-19/h6,14,21,23H,1,4-5,7-12H2,2-3H3/t14-,17-,18-,19-,20+/m1/s1.
What are the key properties of (1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one?
(1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one has a molecular weight of 316.44 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,9R,13S)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadec-10-en-15-one is sourced from PubChem (CID 118737230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).