(1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

C15H18O4 — CID 162888411

IUPAC(1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@H]12
InChIInChI=1S/C15H18O4/c1-6-8-4-9(8)14(3)5-15(18)11(12(16)10(6)14)7(2)13(17)19-15/h8-10,12,16,18H,1,4-5H2,2-3H3/t8-,9-,10+,12-,14+,15+/m1/s1
InChIKeyCMOIXESTWPHDCC-DOXXECKESA-N
MW262.30 g/mol
LogP1.14
Rot. Bonds

About (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

(1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one (PubChem CID 162888411) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one.

Molecular Properties

Compound Name(1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
PubChem CID162888411
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
SMILESC=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@H]12
InChIInChI=1S/C15H18O4/c1-6-8-4-9(8)14(3)5-15(18)11(12(16)10(6)14)7(2)13(17)19-15/h8-10,12,16,18H,1,4-5H2,2-3H3/t8-,9-,10+,12-,14+,15+/m1/s1
InChIKeyCMOIXESTWPHDCC-DOXXECKESA-N
XLogP1.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The IUPAC name of (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one (CID 162888411) is (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one.
What is the SMILES notation for (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The canonical SMILES for (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one is C=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@H]12.
What is the InChIKey of (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The InChIKey is CMOIXESTWPHDCC-DOXXECKESA-N. The full InChI is InChI=1S/C15H18O4/c1-6-8-4-9(8)14(3)5-15(18)11(12(16)10(6)14)7(2)13(17)19-15/h8-10,12,16,18H,1,4-5H2,2-3H3/t8-,9-,10+,12-,14+,15+/m1/s1.
What are the key properties of (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
(1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one has a molecular weight of 262.30 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9S,10R,12S)-2,7-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one is sourced from PubChem (CID 162888411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).