(2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane

C29H36O2 — CID 11395937

IUPAC(2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane
SMILESC=C(C[C@@H]1O[C@H]1c1ccc(C)cc1)C(C)CC(C)C(=C)C[C@@H]1O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C29H36O2/c1-18-7-11-24(12-8-18)28-26(30-28)16-22(5)20(3)15-21(4)23(6)17-27-29(31-27)25-13-9-19(2)10-14-25/h7-14,20-21,26-29H,5-6,15-17H2,1-4H3/t20?,21?,26-,27-,28-,29-/m0/s1
InChIKeyCTHDLZOITPXSJS-IZPZBTDASA-N
MW416.61 g/mol
LogP7.44
Rot. Bonds10

About (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane

(2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane (PubChem CID 11395937) has the molecular formula C29H36O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane
PubChem CID11395937
Molecular FormulaC29H36O2
Molecular Weight416.61 g/mol
Exact Mass416.27
IUPAC Name(2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane
SMILESC=C(C[C@@H]1O[C@H]1c1ccc(C)cc1)C(C)CC(C)C(=C)C[C@@H]1O[C@H]1c1ccc(C)cc1
InChIInChI=1S/C29H36O2/c1-18-7-11-24(12-8-18)28-26(30-28)16-22(5)20(3)15-21(4)23(6)17-27-29(31-27)25-13-9-19(2)10-14-25/h7-14,20-21,26-29H,5-6,15-17H2,1-4H3/t20?,21?,26-,27-,28-,29-/m0/s1
InChIKeyCTHDLZOITPXSJS-IZPZBTDASA-N
XLogP7.44
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 57.44
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane?
The IUPAC name of (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane (CID 11395937) is (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane.
What is the SMILES notation for (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane?
The canonical SMILES for (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane is C=C(C[C@@H]1O[C@H]1c1ccc(C)cc1)C(C)CC(C)C(=C)C[C@@H]1O[C@H]1c1ccc(C)cc1.
What is the InChIKey of (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane?
The InChIKey is CTHDLZOITPXSJS-IZPZBTDASA-N. The full InChI is InChI=1S/C29H36O2/c1-18-7-11-24(12-8-18)28-26(30-28)16-22(5)20(3)15-21(4)23(6)17-27-29(31-27)25-13-9-19(2)10-14-25/h7-14,20-21,26-29H,5-6,15-17H2,1-4H3/t20?,21?,26-,27-,28-,29-/m0/s1.
What are the key properties of (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane?
(2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane has a molecular weight of 416.61 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[3,5-dimethyl-2-methylidene-6-[[(2S,3S)-3-(4-methylphenyl)oxiran-2-yl]methyl]hept-6-enyl]-3-(4-methylphenyl)oxirane is sourced from PubChem (CID 11395937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).