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

C20H32O4 — CID 57390908

IUPAC(1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one
SMILESC[C@H]1C[C@@H]2[C@H](CC[C@](C)(O)/C=C3\[C@H](O)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C
InChIInChI=1S/C20H32O4/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/h10-14,16,21,23-24H,6-9H2,1-5H3/b15-10+/t11-,12-,13-,14+,16+,19-,20-/m0/s1
InChIKeyZFDMXNDICCVTAD-UHDCMSQOSA-N
MW336.47 g/mol
LogP2.46
Rot. Bonds

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

(1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one (PubChem CID 57390908) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one.

Molecular Properties

Compound Name(1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one
PubChem CID57390908
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one
SMILESC[C@H]1C[C@@H]2[C@H](CC[C@](C)(O)/C=C3\[C@H](O)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C
InChIInChI=1S/C20H32O4/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/h10-14,16,21,23-24H,6-9H2,1-5H3/b15-10+/t11-,12-,13-,14+,16+,19-,20-/m0/s1
InChIKeyZFDMXNDICCVTAD-UHDCMSQOSA-N
XLogP2.46
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.46
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,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one?
The IUPAC name of (1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one (CID 57390908) is (1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one.
What is the SMILES notation for (1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one?
The canonical SMILES for (1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one is C[C@H]1C[C@@H]2[C@H](CC[C@](C)(O)/C=C3\[C@H](O)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C.
What is the InChIKey of (1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one?
The InChIKey is ZFDMXNDICCVTAD-UHDCMSQOSA-N. The full InChI is InChI=1S/C20H32O4/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/h10-14,16,21,23-24H,6-9H2,1-5H3/b15-10+/t11-,12-,13-,14+,16+,19-,20-/m0/s1.
What are the key properties of (1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one?
(1S,3S,5R,7S,10S,11E,13R,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one has a molecular weight of 336.47 g/mol, XLogP of 2.46, 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,14S)-1,10,13-trihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadec-11-en-2-one is sourced from PubChem (CID 57390908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).