(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

C16H28O3 — CID 59080601

IUPAC(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCO[C@@H]1[C@H](O)[C@H](C)CC(=O)[C@H]1/C(C)=C/CCC(C)C
InChIInChI=1S/C16H28O3/c1-10(2)7-6-8-11(3)14-13(17)9-12(4)15(18)16(14)19-5/h8,10,12,14-16,18H,6-7,9H2,1-5H3/b11-8+/t12-,14-,15-,16+/m1/s1
InChIKeyXDGLPBCGFZUMTM-DTFOCFPASA-N
MW268.40 g/mol
LogP2.97
Rot. Bonds5

About (2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (PubChem CID 59080601) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
PubChem CID59080601
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCO[C@@H]1[C@H](O)[C@H](C)CC(=O)[C@H]1/C(C)=C/CCC(C)C
InChIInChI=1S/C16H28O3/c1-10(2)7-6-8-11(3)14-13(17)9-12(4)15(18)16(14)19-5/h8,10,12,14-16,18H,6-7,9H2,1-5H3/b11-8+/t12-,14-,15-,16+/m1/s1
InChIKeyXDGLPBCGFZUMTM-DTFOCFPASA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.97
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 (2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The IUPAC name of (2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (CID 59080601) is (2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is CO[C@@H]1[C@H](O)[C@H](C)CC(=O)[C@H]1/C(C)=C/CCC(C)C.
What is the InChIKey of (2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The InChIKey is XDGLPBCGFZUMTM-DTFOCFPASA-N. The full InChI is InChI=1S/C16H28O3/c1-10(2)7-6-8-11(3)14-13(17)9-12(4)15(18)16(14)19-5/h8,10,12,14-16,18H,6-7,9H2,1-5H3/b11-8+/t12-,14-,15-,16+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one has a molecular weight of 268.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyl-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 59080601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).