(1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol

C15H26O2 — CID 90211761

IUPAC(1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol
SMILESC[C@H](CC[C@@H]1OC1(C)C)[C@H]1C=C[C@@](C)(O)CC1
InChIInChI=1S/C15H26O2/c1-11(5-6-13-14(2,3)17-13)12-7-9-15(4,16)10-8-12/h7,9,11-13,16H,5-6,8,10H2,1-4H3/t11-,12+,13+,15-/m1/s1
InChIKeyYIESQYJXGQZDLX-UKTARXLSSA-N
MW238.37 g/mol
LogP3.30
Rot. Bonds4

About (1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol

(1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol (PubChem CID 90211761) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol
PubChem CID90211761
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol
SMILESC[C@H](CC[C@@H]1OC1(C)C)[C@H]1C=C[C@@](C)(O)CC1
InChIInChI=1S/C15H26O2/c1-11(5-6-13-14(2,3)17-13)12-7-9-15(4,16)10-8-12/h7,9,11-13,16H,5-6,8,10H2,1-4H3/t11-,12+,13+,15-/m1/s1
InChIKeyYIESQYJXGQZDLX-UKTARXLSSA-N
XLogP3.30
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
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 (1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol?
The IUPAC name of (1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol (CID 90211761) is (1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol is C[C@H](CC[C@@H]1OC1(C)C)[C@H]1C=C[C@@](C)(O)CC1.
What is the InChIKey of (1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol?
The InChIKey is YIESQYJXGQZDLX-UKTARXLSSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(5-6-13-14(2,3)17-13)12-7-9-15(4,16)10-8-12/h7,9,11-13,16H,5-6,8,10H2,1-4H3/t11-,12+,13+,15-/m1/s1.
What are the key properties of (1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol?
(1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol has a molecular weight of 238.37 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-1-methylcyclohex-2-en-1-ol is sourced from PubChem (CID 90211761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).