(3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane

C30H50O2 — CID 10026385

IUPAC(3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1O[C@]1(C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C30H50O2/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-28-30(8,32-28)22-21-27-29(6,7)31-27/h13-15,18,27-28H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+/t27-,28-,30+/m0/s1
InChIKeyBKFGQWBGDSLFQW-CGQXXPEVSA-N
MW442.73 g/mol
LogP9.03
Rot. Bonds15

About (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane

(3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane (PubChem CID 10026385) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane
PubChem CID10026385
Molecular FormulaC30H50O2
Molecular Weight442.73 g/mol
Exact Mass442.38
IUPAC Name(3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1O[C@]1(C)CC[C@@H]1OC1(C)C
InChIInChI=1S/C30H50O2/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-28-30(8,32-28)22-21-27-29(6,7)31-27/h13-15,18,27-28H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+/t27-,28-,30+/m0/s1
InChIKeyBKFGQWBGDSLFQW-CGQXXPEVSA-N
XLogP9.03
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane with MolForge

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Related Compounds

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CID 101215174
2-Methyl-2-(4-methyl-pent-3-enyl)-3-[(3E,7E)-3,8,12-trimethyl-14-(3-methyl-oxiranyl)-tetradeca-3,7-dienyl]-oxirane
CID 44306332
Isosarcophytoxide
CID 6475698
Sinugibberol
CID 21585428
2,3,22,23-Dioxidosqualene
CID 6440985
2,2-dimethyl-3-[3,7,12-trimethyl-14-[3-methyl-3-(4-methyl-3-pentenyl)-2-oxiranyl]-(3E,7E,11E)-3,7,11-tetradecatrienyl]oxirane
CID 44274513
(1S,4R,6S,8S,11E,15S)-1,8,12-trimethyl-4-prop-1-en-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-ene
CID 101316745
Humulene diepoxide A
CID 91750742
(1aR,4E,8E,9aR,14aR)-4,8,12,14a-tetramethyl-1a,2,3,6,7,9a,11,13,14,14a-decahydrooxireno[5,6]cyclotetradeca[1,2-b]furan
CID 642925
(9Z,13Z)-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-triene
CID 101593092
(3S)-2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-[3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]tetradeca-3,7,11-trienyl]oxirane
CID 44320642

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane?
The IUPAC name of (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane (CID 10026385) is (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane.
What is the SMILES notation for (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane?
The canonical SMILES for (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC[C@@H]1O[C@]1(C)CC[C@@H]1OC1(C)C.
What is the InChIKey of (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane?
The InChIKey is BKFGQWBGDSLFQW-CGQXXPEVSA-N. The full InChI is InChI=1S/C30H50O2/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-28-30(8,32-28)22-21-27-29(6,7)31-27/h13-15,18,27-28H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+/t27-,28-,30+/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane?
(3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane has a molecular weight of 442.73 g/mol, XLogP of 9.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-3-[2-[(2R,3S)-2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane is sourced from PubChem (CID 10026385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).