(1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one

C15H16O4 — CID 50993898

IUPAC(1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one
SMILESCC1=C2[C@@H]3O[C@H](O)C4=C3[C@@](C)(C[C@@H]2OC1=O)[C@@H]1C[C@H]41
InChIInChI=1S/C15H16O4/c1-5-9-8(18-13(5)16)4-15(2)7-3-6(7)10-11(15)12(9)19-14(10)17/h6-8,12,14,17H,3-4H2,1-2H3/t6-,7+,8-,12-,14-,15-/m0/s1
InChIKeyIIFNVNIPMCRQPC-YIEVAYSQSA-N
MW260.29 g/mol
LogP1.30
Rot. Bonds

About (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one

(1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one (PubChem CID 50993898) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one.

Molecular Properties

Compound Name(1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one
PubChem CID50993898
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one
SMILESCC1=C2[C@@H]3O[C@H](O)C4=C3[C@@](C)(C[C@@H]2OC1=O)[C@@H]1C[C@H]41
InChIInChI=1S/C15H16O4/c1-5-9-8(18-13(5)16)4-15(2)7-3-6(7)10-11(15)12(9)19-14(10)17/h6-8,12,14,17H,3-4H2,1-2H3/t6-,7+,8-,12-,14-,15-/m0/s1
InChIKeyIIFNVNIPMCRQPC-YIEVAYSQSA-N
XLogP1.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one?
The IUPAC name of (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one (CID 50993898) is (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one.
What is the SMILES notation for (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one?
The canonical SMILES for (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one is CC1=C2[C@@H]3O[C@H](O)C4=C3[C@@](C)(C[C@@H]2OC1=O)[C@@H]1C[C@H]41.
What is the InChIKey of (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one?
The InChIKey is IIFNVNIPMCRQPC-YIEVAYSQSA-N. The full InChI is InChI=1S/C15H16O4/c1-5-9-8(18-13(5)16)4-15(2)7-3-6(7)10-11(15)12(9)19-14(10)17/h6-8,12,14,17H,3-4H2,1-2H3/t6-,7+,8-,12-,14-,15-/m0/s1.
What are the key properties of (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one?
(1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one has a molecular weight of 260.29 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6S,8R,13S)-6-hydroxy-1,10-dimethyl-7,12-dioxapentacyclo[6.6.1.02,4.05,15.09,13]pentadeca-5(15),9-dien-11-one is sourced from PubChem (CID 50993898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).