(1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one

C15H20O6 — CID 46866008

IUPAC(1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](O)[C@@H]12)O3
InChIInChI=1S/C15H20O6/c1-7-4-10-12(8(2)13(18)20-10)9(16)5-14(3)11(17)6-15(7,19)21-14/h4,9-12,16-17,19H,2,5-6H2,1,3H3/b7-4+/t9-,10-,11+,12-,14-,15-/m1/s1
InChIKeyONMJOKZMJBYJFM-MXPGIJIJSA-N
MW296.32 g/mol
LogP0.02
Rot. Bonds

About (1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one

(1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one (PubChem CID 46866008) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one.

Molecular Properties

Compound Name(1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
PubChem CID46866008
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](O)[C@@H]12)O3
InChIInChI=1S/C15H20O6/c1-7-4-10-12(8(2)13(18)20-10)9(16)5-14(3)11(17)6-15(7,19)21-14/h4,9-12,16-17,19H,2,5-6H2,1,3H3/b7-4+/t9-,10-,11+,12-,14-,15-/m1/s1
InChIKeyONMJOKZMJBYJFM-MXPGIJIJSA-N
XLogP0.02
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2Z,4S,8R,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 163099940
1-hydroxy-12-methoxy-2,11-dimethyl-7-methylidene-9-(2-methylpropoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
CID 162966902
[(1S,2Z,4R,8R,9R,11R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylprop-2-enoate
CID 102461444
[(2Z,4R,8R,9R,12S)-1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 5458733
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 6440470
[(1S,2E,4S,8R,9S,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylprop-2-enoate
CID 163103476
[(1R,2Z,4S,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate
CID 162982463
(1R,2R,6S,7Z,9S,11S)-9,11-dihydroxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione
CID 163025067
(10E)-4,8-dihydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 5384308
(3aS,5aS,6S,8S,8aS,9aR)-6,8-dihydroxy-5,8-dimethyl-1-methylidene-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-2-one
CID 162953637
[(1R,2Z,4S,8R,9R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 140514617
[(1S,2E,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 100912046

Frequently Asked Questions

What is the IUPAC name of (1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one?
The IUPAC name of (1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one (CID 46866008) is (1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one.
What is the SMILES notation for (1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one?
The canonical SMILES for (1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one is C=C1C(=O)O[C@@H]2/C=C(\C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](O)[C@@H]12)O3.
What is the InChIKey of (1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one?
The InChIKey is ONMJOKZMJBYJFM-MXPGIJIJSA-N. The full InChI is InChI=1S/C15H20O6/c1-7-4-10-12(8(2)13(18)20-10)9(16)5-14(3)11(17)6-15(7,19)21-14/h4,9-12,16-17,19H,2,5-6H2,1,3H3/b7-4+/t9-,10-,11+,12-,14-,15-/m1/s1.
What are the key properties of (1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one?
(1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one has a molecular weight of 296.32 g/mol, XLogP of 0.02, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one is sourced from PubChem (CID 46866008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).