(4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane

C20H30O2 — CID 129167846

IUPAC(4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1=CC[C@@H](C2(C/C=C(/C)[C@H]3CCC4(C)OC4C3)CO2)CC1
InChIInChI=1S/C20H30O2/c1-14-4-6-17(7-5-14)20(13-21-20)11-8-15(2)16-9-10-19(3)18(12-16)22-19/h4,8,16-18H,5-7,9-13H2,1-3H3/b15-8-/t16-,17+,18?,19?,20?/m0/s1
InChIKeyDWQYKLMRIBHIKV-CWFISKSCSA-N
MW302.46 g/mol
LogP4.80
Rot. Bonds4

About (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane

(4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 129167846) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane
PubChem CID129167846
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESCC1=CC[C@@H](C2(C/C=C(/C)[C@H]3CCC4(C)OC4C3)CO2)CC1
InChIInChI=1S/C20H30O2/c1-14-4-6-17(7-5-14)20(13-21-20)11-8-15(2)16-9-10-19(3)18(12-16)22-19/h4,8,16-18H,5-7,9-13H2,1-3H3/b15-8-/t16-,17+,18?,19?,20?/m0/s1
InChIKeyDWQYKLMRIBHIKV-CWFISKSCSA-N
XLogP4.80
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane 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

(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
methane;1-methyl-4-[(4-methylcyclohex-3-en-1-yl)methoxymethyl]cyclohexene;1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 158402978
1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
[(E)-5-[(3S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]hex-4-enyl] acetate
CID 102441460
(10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methanol
CID 75033990
(1R,3S,5R,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884566
(1R,3R,5S,6E,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884565
methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 163166931
(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 22525145
(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-en-1-amine
CID 67319368
3-[5-methyl-2-(4-methylcyclohex-3-en-1-yl)oxolan-2-yl]propan-1-ol
CID 70459341

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane (CID 129167846) is (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane is CC1=CC[C@@H](C2(C/C=C(/C)[C@H]3CCC4(C)OC4C3)CO2)CC1.
What is the InChIKey of (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is DWQYKLMRIBHIKV-CWFISKSCSA-N. The full InChI is InChI=1S/C20H30O2/c1-14-4-6-17(7-5-14)20(13-21-20)11-8-15(2)16-9-10-19(3)18(12-16)22-19/h4,8,16-18H,5-7,9-13H2,1-3H3/b15-8-/t16-,17+,18?,19?,20?/m0/s1.
What are the key properties of (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane?
(4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 302.46 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-4-[(Z)-4-[2-[(1S)-4-methylcyclohex-3-en-1-yl]oxiran-2-yl]but-2-en-2-yl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 129167846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).