(2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

C17H30O3 — CID 58924672

IUPAC(2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCO[C@@H]1C(=O)CC[C@H](C(C)O)[C@H]1/C(C)=C/CCC(C)C
InChIInChI=1S/C17H30O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,13-14,16-18H,6-7,9-10H2,1-5H3/b12-8+/t13?,14-,16-,17-/m1/s1
InChIKeyAHNKNXVUQUEUHI-JYHBTIDESA-N
MW282.42 g/mol
LogP3.36
Rot. Bonds6

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

(2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (PubChem CID 58924672) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
PubChem CID58924672
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCO[C@@H]1C(=O)CC[C@H](C(C)O)[C@H]1/C(C)=C/CCC(C)C
InChIInChI=1S/C17H30O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,13-14,16-18H,6-7,9-10H2,1-5H3/b12-8+/t13?,14-,16-,17-/m1/s1
InChIKeyAHNKNXVUQUEUHI-JYHBTIDESA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.36
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,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The IUPAC name of (2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (CID 58924672) is (2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is CO[C@@H]1C(=O)CC[C@H](C(C)O)[C@H]1/C(C)=C/CCC(C)C.
What is the InChIKey of (2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The InChIKey is AHNKNXVUQUEUHI-JYHBTIDESA-N. The full InChI is InChI=1S/C17H30O3/c1-11(2)7-6-8-12(3)16-14(13(4)18)9-10-15(19)17(16)20-5/h8,11,13-14,16-18H,6-7,9-10H2,1-5H3/b12-8+/t13?,14-,16-,17-/m1/s1.
What are the key properties of (2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
(2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one has a molecular weight of 282.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(1-hydroxyethyl)-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 58924672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).