(3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol

C15H26O3 — CID 135016873

IUPAC(3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol
SMILESC=C[C@@](C)(O)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C15H26O3/c1-6-14(4,16)9-7-12-15(5,18-12)10-8-11-13(2,3)17-11/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12-,14-,15-/m1/s1
InChIKeyTUOVDYDXMVZZMJ-QHSBEEBCSA-N
MW254.37 g/mol
LogP2.82
Rot. Bonds7

About (3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol

(3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol (PubChem CID 135016873) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol.

Molecular Properties

Compound Name(3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol
PubChem CID135016873
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol
SMILESC=C[C@@](C)(O)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C
InChIInChI=1S/C15H26O3/c1-6-14(4,16)9-7-12-15(5,18-12)10-8-11-13(2,3)17-11/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12-,14-,15-/m1/s1
InChIKeyTUOVDYDXMVZZMJ-QHSBEEBCSA-N
XLogP2.82
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol?
The IUPAC name of (3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol (CID 135016873) is (3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol.
What is the SMILES notation for (3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol?
The canonical SMILES for (3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol is C=C[C@@](C)(O)CC[C@H]1O[C@]1(C)CC[C@H]1OC1(C)C.
What is the InChIKey of (3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol?
The InChIKey is TUOVDYDXMVZZMJ-QHSBEEBCSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-14(4,16)9-7-12-15(5,18-12)10-8-11-13(2,3)17-11/h6,11-12,16H,1,7-10H2,2-5H3/t11-,12-,14-,15-/m1/s1.
What are the key properties of (3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol?
(3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol has a molecular weight of 254.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(2R,3R)-3-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-3-methyloxiran-2-yl]-3-methylpent-1-en-3-ol is sourced from PubChem (CID 135016873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).