(6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one

C15H26O3 — CID 56949872

IUPAC(6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one
SMILESCC(C)[C@H]1C/C=C/C[C@H](C)[C@@H](O)CCCC(=O)O1
InChIInChI=1S/C15H26O3/c1-11(2)14-9-5-4-7-12(3)13(16)8-6-10-15(17)18-14/h4-5,11-14,16H,6-10H2,1-3H3/b5-4+/t12-,13-,14+/m0/s1
InChIKeyUABLBQQGGCNTFK-LLSFEVHBSA-N
MW254.37 g/mol
LogP3.07
Rot. Bonds1

About (6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one

(6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one (PubChem CID 56949872) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one
PubChem CID56949872
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one
SMILESCC(C)[C@H]1C/C=C/C[C@H](C)[C@@H](O)CCCC(=O)O1
InChIInChI=1S/C15H26O3/c1-11(2)14-9-5-4-7-12(3)13(16)8-6-10-15(17)18-14/h4-5,11-14,16H,6-10H2,1-3H3/b5-4+/t12-,13-,14+/m0/s1
InChIKeyUABLBQQGGCNTFK-LLSFEVHBSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 (6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one (CID 56949872) is (6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one is CC(C)[C@H]1C/C=C/C[C@H](C)[C@@H](O)CCCC(=O)O1.
What is the InChIKey of (6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one?
The InChIKey is UABLBQQGGCNTFK-LLSFEVHBSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(2)14-9-5-4-7-12(3)13(16)8-6-10-15(17)18-14/h4-5,11-14,16H,6-10H2,1-3H3/b5-4+/t12-,13-,14+/m0/s1.
What are the key properties of (6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one?
(6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one has a molecular weight of 254.37 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,9E,12R)-6-hydroxy-7-methyl-12-propan-2-yl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 56949872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).