(3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one

C16H26O4 — CID 146260994

IUPAC(3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one
SMILESC=C[C@](C)(CC(O)C1C(=O)CCC[C@H]1C)C1OCCO1
InChIInChI=1S/C16H26O4/c1-4-16(3,15-19-8-9-20-15)10-13(18)14-11(2)6-5-7-12(14)17/h4,11,13-15,18H,1,5-10H2,2-3H3/t11-,13?,14?,16-/m1/s1
InChIKeyZXGNLOTWCYISJS-JIFUTNICSA-N
MW282.38 g/mol
LogP2.31
Rot. Bonds5

About (3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one

(3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one (PubChem CID 146260994) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one.

Molecular Properties

Compound Name(3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one
PubChem CID146260994
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one
SMILESC=C[C@](C)(CC(O)C1C(=O)CCC[C@H]1C)C1OCCO1
InChIInChI=1S/C16H26O4/c1-4-16(3,15-19-8-9-20-15)10-13(18)14-11(2)6-5-7-12(14)17/h4,11,13-15,18H,1,5-10H2,2-3H3/t11-,13?,14?,16-/m1/s1
InChIKeyZXGNLOTWCYISJS-JIFUTNICSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one?
The IUPAC name of (3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one (CID 146260994) is (3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one.
What is the SMILES notation for (3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one?
The canonical SMILES for (3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one is C=C[C@](C)(CC(O)C1C(=O)CCC[C@H]1C)C1OCCO1.
What is the InChIKey of (3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one?
The InChIKey is ZXGNLOTWCYISJS-JIFUTNICSA-N. The full InChI is InChI=1S/C16H26O4/c1-4-16(3,15-19-8-9-20-15)10-13(18)14-11(2)6-5-7-12(14)17/h4,11,13-15,18H,1,5-10H2,2-3H3/t11-,13?,14?,16-/m1/s1.
What are the key properties of (3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one?
(3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one has a molecular weight of 282.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(3S)-3-(1,3-dioxolan-2-yl)-1-hydroxy-3-methylpent-4-enyl]-3-methylcyclohexan-1-one is sourced from PubChem (CID 146260994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).