(1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

C21H30O4 — CID 132966787

IUPAC(1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESC=C1C(=O)C(C(C)C)=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/C12
InChIInChI=1S/C21H30O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-12,14-15,18,22,24H,4,6-7,9-10H2,1-3,5H3/b17-8+/t12-,14+,15?,18+,21+/m1/s1
InChIKeyWYOAELWVCOWONC-ZXGRXRSCSA-N
MW346.47 g/mol
LogP2.81
Rot. Bonds3

About (1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one

(1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (PubChem CID 132966787) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.

Molecular Properties

Compound Name(1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
PubChem CID132966787
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one
SMILESC=C1C(=O)C(C(C)C)=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/C12
InChIInChI=1S/C21H30O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-12,14-15,18,22,24H,4,6-7,9-10H2,1-3,5H3/b17-8+/t12-,14+,15?,18+,21+/m1/s1
InChIKeyWYOAELWVCOWONC-ZXGRXRSCSA-N
XLogP2.81
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The IUPAC name of (1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one (CID 132966787) is (1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one.
What is the SMILES notation for (1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The canonical SMILES for (1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is C=C1C(=O)C(C(C)C)=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)/C3=C/C12.
What is the InChIKey of (1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
The InChIKey is WYOAELWVCOWONC-ZXGRXRSCSA-N. The full InChI is InChI=1S/C21H30O4/c1-11(2)19-16-9-18(22)12(3)14-6-7-21(24,10-25-5)17(14)8-15(16)13(4)20(19)23/h8,11-12,14-15,18,22,24H,4,6-7,9-10H2,1-3,5H3/b17-8+/t12-,14+,15?,18+,21+/m1/s1.
What are the key properties of (1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one?
(1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one has a molecular weight of 346.47 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,9S,10R,11S,14R)-9,14-dihydroxy-14-(methoxymethyl)-10-methyl-4-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-dien-5-one is sourced from PubChem (CID 132966787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).