[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate

C17H28O3 — CID 10945854

IUPAC[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](/C(C)=C\CC=C(C)C)CC[C@@]1(C)O
InChIInChI=1S/C17H28O3/c1-12(2)7-6-8-13(3)15-9-10-17(5,19)16(11-15)20-14(4)18/h7-8,15-16,19H,6,9-11H2,1-5H3/b13-8-/t15-,16+,17+/m0/s1
InChIKeyNBDUYNNOUABUSW-GSUVQZCGSA-N
MW280.41 g/mol
LogP3.77
Rot. Bonds4

About [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate

[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate (PubChem CID 10945854) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
PubChem CID10945854
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](/C(C)=C\CC=C(C)C)CC[C@@]1(C)O
InChIInChI=1S/C17H28O3/c1-12(2)7-6-8-13(3)15-9-10-17(5,19)16(11-15)20-14(4)18/h7-8,15-16,19H,6,9-11H2,1-5H3/b13-8-/t15-,16+,17+/m0/s1
InChIKeyNBDUYNNOUABUSW-GSUVQZCGSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate with MolForge

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Related Compounds

(1S,4R,6R)-1-methyl-4-[(2E)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 155291223
(4R,6S)-1-methyl-4-[(2Z)-6-methylhepta-2,5-dien-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 86744464
6-[(1S,3S,4R)-3-formyloxy-4-hydroxy-4-methylcyclohexyl]-2-methylhept-5-enoic acid
CID 139586201
[1-acetyloxy-2,8-dimethyl-5-(6-methylhepta-2,5-dien-2-yl)-3-tricyclo[5.3.0.02,6]decanyl] acetate
CID 162964587
(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate
CID 145323807
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
[(3S,4S)-4-hydroxy-1,4-dimethylpiperidin-3-yl] acetate
CID 102445283
2-[(1R,2R,4R,7R,8S,12R)-8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl]prop-2-enoic acid
CID 162944738
2-(8-acetyloxy-2,7-dihydroxy-1,7-dimethyl-11-methylidene-15-oxabicyclo[10.2.1]pentadecan-4-yl)prop-2-enoic acid
CID 74376547
[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
CID 10911709
(1R,2S,3S,4R)-4-(hydroxymethyl)-3-[(2E)-6-methylhepta-2,5-dien-2-yl]cyclohexane-1,2,4-triol
CID 10923616
[(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate
CID 102441460

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate?
The IUPAC name of [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate (CID 10945854) is [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate?
The canonical SMILES for [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate is CC(=O)O[C@@H]1C[C@@H](/C(C)=C\CC=C(C)C)CC[C@@]1(C)O.
What is the InChIKey of [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate?
The InChIKey is NBDUYNNOUABUSW-GSUVQZCGSA-N. The full InChI is InChI=1S/C17H28O3/c1-12(2)7-6-8-13(3)15-9-10-17(5,19)16(11-15)20-14(4)18/h7-8,15-16,19H,6,9-11H2,1-5H3/b13-8-/t15-,16+,17+/m0/s1.
What are the key properties of [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate?
[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate has a molecular weight of 280.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate is sourced from PubChem (CID 10945854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).