(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one

C20H28O2 — CID 11197359

IUPAC(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
SMILESC=C1C(=O)[C@@H]2C3=C(CC[C@@H]4C(C)(C)CCC[C@@]34C)C[C@H]1[C@@H]2O
InChIInChI=1S/C20H28O2/c1-11-13-10-12-6-7-14-19(2,3)8-5-9-20(14,4)16(12)15(17(11)21)18(13)22/h13-15,18,22H,1,5-10H2,2-4H3/t13-,14-,15+,18+,20-/m1/s1
InChIKeyFQDAEGYLRVQRKN-KZWXMACTSA-N
MW300.44 g/mol
LogP4.05
Rot. Bonds

About (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one

(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one (PubChem CID 11197359) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one.

Molecular Properties

Compound Name(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
PubChem CID11197359
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
SMILESC=C1C(=O)[C@@H]2C3=C(CC[C@@H]4C(C)(C)CCC[C@@]34C)C[C@H]1[C@@H]2O
InChIInChI=1S/C20H28O2/c1-11-13-10-12-6-7-14-19(2,3)8-5-9-20(14,4)16(12)15(17(11)21)18(13)22/h13-15,18,22H,1,5-10H2,2-4H3/t13-,14-,15+,18+,20-/m1/s1
InChIKeyFQDAEGYLRVQRKN-KZWXMACTSA-N
XLogP4.05
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 ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The IUPAC name of (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one (CID 11197359) is (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one.
What is the SMILES notation for (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The canonical SMILES for (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one is C=C1C(=O)[C@@H]2C3=C(CC[C@@H]4C(C)(C)CCC[C@@]34C)C[C@H]1[C@@H]2O.
What is the InChIKey of (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The InChIKey is FQDAEGYLRVQRKN-KZWXMACTSA-N. The full InChI is InChI=1S/C20H28O2/c1-11-13-10-12-6-7-14-19(2,3)8-5-9-20(14,4)16(12)15(17(11)21)18(13)22/h13-15,18,22H,1,5-10H2,2-4H3/t13-,14-,15+,18+,20-/m1/s1.
What are the key properties of (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
(1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one has a molecular weight of 300.44 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8R,13R,16S)-16-hydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one is sourced from PubChem (CID 11197359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).