(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one

C15H24O3 — CID 11368769

IUPAC(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one
SMILESC=C1CC[C@@H](C(C)C)[C@@H](O)/C=C(\C)[C@H](O)CC1=O
InChIInChI=1S/C15H24O3/c1-9(2)12-6-5-10(3)13(16)8-14(17)11(4)7-15(12)18/h7,9,12,14-15,17-18H,3,5-6,8H2,1-2,4H3/b11-7+/t12-,14+,15-/m0/s1
InChIKeyYAWLERPORBAXAE-TUUMZQRUSA-N
MW252.35 g/mol
LogP2.24
Rot. Bonds1

About (3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one

(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one (PubChem CID 11368769) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one.

Molecular Properties

Compound Name(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one
PubChem CID11368769
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one
SMILESC=C1CC[C@@H](C(C)C)[C@@H](O)/C=C(\C)[C@H](O)CC1=O
InChIInChI=1S/C15H24O3/c1-9(2)12-6-5-10(3)13(16)8-14(17)11(4)7-15(12)18/h7,9,12,14-15,17-18H,3,5-6,8H2,1-2,4H3/b11-7+/t12-,14+,15-/m0/s1
InChIKeyYAWLERPORBAXAE-TUUMZQRUSA-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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one?
The IUPAC name of (3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one (CID 11368769) is (3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one.
What is the SMILES notation for (3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one?
The canonical SMILES for (3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one is C=C1CC[C@@H](C(C)C)[C@@H](O)/C=C(\C)[C@H](O)CC1=O.
What is the InChIKey of (3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one?
The InChIKey is YAWLERPORBAXAE-TUUMZQRUSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)12-6-5-10(3)13(16)8-14(17)11(4)7-15(12)18/h7,9,12,14-15,17-18H,3,5-6,8H2,1-2,4H3/b11-7+/t12-,14+,15-/m0/s1.
What are the key properties of (3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one?
(3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-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 (3R,4E,6R,7S)-3,6-dihydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-4-en-1-one is sourced from PubChem (CID 11368769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).