(1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one

C20H30O4 — CID 57399656

IUPAC(1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one
SMILESCC1=C[C@@]2(O)C(=O)[C@@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C/2[C@@H]1O)C3(C)C
InChIInChI=1S/C20H30O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h9-11,13-14,16,21,23-24H,6-8H2,1-5H3/b15-10+/t11-,13-,14+,16+,19-,20-/m0/s1
InChIKeySMGFYRJTHUJGEK-RFMLIELPSA-N
MW334.46 g/mol
LogP2.38
Rot. Bonds

About (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one

(1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one (PubChem CID 57399656) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one.

Molecular Properties

Compound Name(1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one
PubChem CID57399656
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one
SMILESCC1=C[C@@]2(O)C(=O)[C@@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C/2[C@@H]1O)C3(C)C
InChIInChI=1S/C20H30O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h9-11,13-14,16,21,23-24H,6-8H2,1-5H3/b15-10+/t11-,13-,14+,16+,19-,20-/m0/s1
InChIKeySMGFYRJTHUJGEK-RFMLIELPSA-N
XLogP2.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one?
The IUPAC name of (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one (CID 57399656) is (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one.
What is the SMILES notation for (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one?
The canonical SMILES for (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one is CC1=C[C@@]2(O)C(=O)[C@@H](C)C[C@@H]3[C@H](CC[C@](C)(O)/C=C/2[C@@H]1O)C3(C)C.
What is the InChIKey of (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one?
The InChIKey is SMGFYRJTHUJGEK-RFMLIELPSA-N. The full InChI is InChI=1S/C20H30O4/c1-11-8-14-13(18(14,3)4)6-7-19(5,23)10-15-16(21)12(2)9-20(15,24)17(11)22/h9-11,13-14,16,21,23-24H,6-8H2,1-5H3/b15-10+/t11-,13-,14+,16+,19-,20-/m0/s1.
What are the key properties of (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one?
(1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one has a molecular weight of 334.46 g/mol, XLogP of 2.38, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,7S,10S,11E,13R)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-11,14-dien-2-one is sourced from PubChem (CID 57399656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).