(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane

C17H27ClO2 — CID 98367353

IUPAC(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane
SMILESCC(C)=CCCC1=CC[C@@H]([C@H]2OC[C@H](CCl)O2)[C@@H](C)C1
InChIInChI=1S/C17H27ClO2/c1-12(2)5-4-6-14-7-8-16(13(3)9-14)17-19-11-15(10-18)20-17/h5,7,13,15-17H,4,6,8-11H2,1-3H3/t13-,15-,16+,17-/m0/s1
InChIKeyWRVXVBPMFJFWOP-LLLHUVSDSA-N
MW298.85 g/mol
LogP4.69
Rot. Bonds5

About (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane

(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane (PubChem CID 98367353) has the molecular formula C17H27ClO2 and a molecular weight of 298.85 g/mol. Its IUPAC name is (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane
PubChem CID98367353
Molecular FormulaC17H27ClO2
Molecular Weight298.85 g/mol
Exact Mass298.17
IUPAC Name(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane
SMILESCC(C)=CCCC1=CC[C@@H]([C@H]2OC[C@H](CCl)O2)[C@@H](C)C1
InChIInChI=1S/C17H27ClO2/c1-12(2)5-4-6-14-7-8-16(13(3)9-14)17-19-11-15(10-18)20-17/h5,7,13,15-17H,4,6,8-11H2,1-3H3/t13-,15-,16+,17-/m0/s1
InChIKeyWRVXVBPMFJFWOP-LLLHUVSDSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.85
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(2R,4R)-2-[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 25423060
1-methyl-1-[[2-[6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 3746963
9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 25317595
(2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane
CID 98128536
4-(chloromethyl)-2-(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1,3-dioxolane
CID 3098028
(2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane
CID 7296002
5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 90326819
4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 13435636
methyl (1R,6S)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methylcyclohex-3-ene-1-carboxylate
CID 138726323
(4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 91058261
3-[acetyl-[[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl]amino]propyl-dimethylazanium
CID 7076146
(2R,4R)-4-(chloromethyl)-2-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 11900414

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane?
The IUPAC name of (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane (CID 98367353) is (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane.
What is the SMILES notation for (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane?
The canonical SMILES for (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane is CC(C)=CCCC1=CC[C@@H]([C@H]2OC[C@H](CCl)O2)[C@@H](C)C1.
What is the InChIKey of (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane?
The InChIKey is WRVXVBPMFJFWOP-LLLHUVSDSA-N. The full InChI is InChI=1S/C17H27ClO2/c1-12(2)5-4-6-14-7-8-16(13(3)9-14)17-19-11-15(10-18)20-17/h5,7,13,15-17H,4,6,8-11H2,1-3H3/t13-,15-,16+,17-/m0/s1.
What are the key properties of (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane?
(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane has a molecular weight of 298.85 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane is sourced from PubChem (CID 98367353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).