(2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane

C19H34O2 — CID 135074701

IUPAC(2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane
SMILESCCCCC[C@@H]1O[C@@]1(C)CC[C@H]1O[C@]1(C)CCC=C(C)C
InChIInChI=1S/C19H34O2/c1-6-7-8-11-16-19(5,20-16)14-12-17-18(4,21-17)13-9-10-15(2)3/h10,16-17H,6-9,11-14H2,1-5H3/t16-,17+,18+,19-/m0/s1
InChIKeyRZJPMUDOIODVAL-MANSERQUSA-N
MW294.48 g/mol
LogP5.41
Rot. Bonds10

About (2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane

(2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane (PubChem CID 135074701) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is (2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane.

Molecular Properties

Compound Name(2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane
PubChem CID135074701
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name(2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane
SMILESCCCCC[C@@H]1O[C@@]1(C)CC[C@H]1O[C@]1(C)CCC=C(C)C
InChIInChI=1S/C19H34O2/c1-6-7-8-11-16-19(5,20-16)14-12-17-18(4,21-17)13-9-10-15(2)3/h10,16-17H,6-9,11-14H2,1-5H3/t16-,17+,18+,19-/m0/s1
InChIKeyRZJPMUDOIODVAL-MANSERQUSA-N
XLogP5.41
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.41
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'}

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Related Compounds

(3S,22S)-2,3:22,23-diepoxy-2,3,22,23-tetrahydrosqualene
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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
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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 (2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane?
The IUPAC name of (2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane (CID 135074701) is (2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane.
What is the SMILES notation for (2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane?
The canonical SMILES for (2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane is CCCCC[C@@H]1O[C@@]1(C)CC[C@H]1O[C@]1(C)CCC=C(C)C.
What is the InChIKey of (2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane?
The InChIKey is RZJPMUDOIODVAL-MANSERQUSA-N. The full InChI is InChI=1S/C19H34O2/c1-6-7-8-11-16-19(5,20-16)14-12-17-18(4,21-17)13-9-10-15(2)3/h10,16-17H,6-9,11-14H2,1-5H3/t16-,17+,18+,19-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane?
(2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane has a molecular weight of 294.48 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-2-[2-[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethyl]-3-pentyloxirane is sourced from PubChem (CID 135074701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).