(3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione

C20H28O3 — CID 11012549

IUPAC(3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione
SMILESC/C1=C/C[C@@H]2CCC3=C(C(=O)[C@@H]([C@@H](C)CC(=O)C1)[C@H]3O)C2(C)C
InChIInChI=1S/C20H28O3/c1-11-5-6-13-7-8-15-17(20(13,3)4)19(23)16(18(15)22)12(2)10-14(21)9-11/h5,12-13,16,18,22H,6-10H2,1-4H3/b11-5-/t12-,13+,16-,18-/m0/s1
InChIKeyAXOPQHQNFSMCKW-ZSEYTQBKSA-N
MW316.44 g/mol
LogP3.61
Rot. Bonds

About (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione

(3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione (PubChem CID 11012549) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione.

Molecular Properties

Compound Name(3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione
PubChem CID11012549
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione
SMILESC/C1=C/C[C@@H]2CCC3=C(C(=O)[C@@H]([C@@H](C)CC(=O)C1)[C@H]3O)C2(C)C
InChIInChI=1S/C20H28O3/c1-11-5-6-13-7-8-15-17(20(13,3)4)19(23)16(18(15)22)12(2)10-14(21)9-11/h5,12-13,16,18,22H,6-10H2,1-4H3/b11-5-/t12-,13+,16-,18-/m0/s1
InChIKeyAXOPQHQNFSMCKW-ZSEYTQBKSA-N
XLogP3.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione with MolForge

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Related Compounds

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CID 10756529
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Frequently Asked Questions

What is the IUPAC name of (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione?
The IUPAC name of (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione (CID 11012549) is (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione.
What is the SMILES notation for (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione?
The canonical SMILES for (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione is C/C1=C/C[C@@H]2CCC3=C(C(=O)[C@@H]([C@@H](C)CC(=O)C1)[C@H]3O)C2(C)C.
What is the InChIKey of (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione?
The InChIKey is AXOPQHQNFSMCKW-ZSEYTQBKSA-N. The full InChI is InChI=1S/C20H28O3/c1-11-5-6-13-7-8-15-17(20(13,3)4)19(23)16(18(15)22)12(2)10-14(21)9-11/h5,12-13,16,18,22H,6-10H2,1-4H3/b11-5-/t12-,13+,16-,18-/m0/s1.
What are the key properties of (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione?
(3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione has a molecular weight of 316.44 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,8Z,11S,16R)-16-hydroxy-4,8,15,15-tetramethyltricyclo[9.3.1.13,14]hexadeca-1(14),8-diene-2,6-dione is sourced from PubChem (CID 11012549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).