(2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one

C15H24O3 — CID 162874854

IUPAC(2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one
SMILESC=C1CC(=O)/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H24O3/c1-9(2)13-6-5-10(3)7-12(16)8-11(4)14(17)15(13)18/h7,9,13-15,17-18H,4-6,8H2,1-3H3/b10-7+/t13-,14+,15+/m0/s1
InChIKeyAISVZMQRCZVWKW-HAKLAULCSA-N
MW252.35 g/mol
LogP2.24
Rot. Bonds1

About (2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one

(2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one (PubChem CID 162874854) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one.

Molecular Properties

Compound Name(2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one
PubChem CID162874854
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one
SMILESC=C1CC(=O)/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H24O3/c1-9(2)13-6-5-10(3)7-12(16)8-11(4)14(17)15(13)18/h7,9,13-15,17-18H,4-6,8H2,1-3H3/b10-7+/t13-,14+,15+/m0/s1
InChIKeyAISVZMQRCZVWKW-HAKLAULCSA-N
XLogP2.24
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one?
The IUPAC name of (2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one (CID 162874854) is (2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one.
What is the SMILES notation for (2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one?
The canonical SMILES for (2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one is C=C1CC(=O)/C=C(\C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one?
The InChIKey is AISVZMQRCZVWKW-HAKLAULCSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)13-6-5-10(3)7-12(16)8-11(4)14(17)15(13)18/h7,9,13-15,17-18H,4-6,8H2,1-3H3/b10-7+/t13-,14+,15+/m0/s1.
What are the key properties of (2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one?
(2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S,7R,8R)-7,8-dihydroxy-3-methyl-9-methylidene-6-propan-2-ylcyclodec-2-en-1-one is sourced from PubChem (CID 162874854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).