[(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol

C10H20O2 — CID 56631073

IUPAC[(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol
SMILESCCCC[C@H](CC)[C@]1(CO)CO1
InChIInChI=1S/C10H20O2/c1-3-5-6-9(4-2)10(7-11)8-12-10/h9,11H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyQPBQFUAWHYGYQW-UWVGGRQHSA-N
MW172.27 g/mol
LogP1.96
Rot. Bonds6

About [(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol

[(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol (PubChem CID 56631073) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is [(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol
PubChem CID56631073
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name[(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol
SMILESCCCC[C@H](CC)[C@]1(CO)CO1
InChIInChI=1S/C10H20O2/c1-3-5-6-9(4-2)10(7-11)8-12-10/h9,11H,3-8H2,1-2H3/t9-,10-/m0/s1
InChIKeyQPBQFUAWHYGYQW-UWVGGRQHSA-N
XLogP1.96
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octan-3-yl-2-[(2-octan-3-yloxiran-2-yl)methoxymethyl]oxirane
CID 87059632
[(2S)-2-propan-2-yloxiran-2-yl]methanol
CID 130635963
2-octan-3-yloxirane-2-carbaldehyde;hydrate
CID 87550549
2-heptan-3-yl-2-(2-heptan-3-yloxan-2-yl)oxyoxane
CID 70006739
1-heptan-3-yl-2-methylcyclopropan-1-ol;hexanedioic acid
CID 70579459
[2-(1-aminobutyl)-1,4-dioxan-2-yl]methanol
CID 57290104
[(2S)-2-tetradecyloxiran-2-yl]methanol
CID 11032940
[(2S)-2-octyloxiran-2-yl]methanol
CID 11041465
cyclohexane;2-ethylhexanoic acid;nickel
CID 174366727
CID 172720711
CID 172720711
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol?
The IUPAC name of [(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol (CID 56631073) is [(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol is CCCC[C@H](CC)[C@]1(CO)CO1.
What is the InChIKey of [(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol?
The InChIKey is QPBQFUAWHYGYQW-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H20O2/c1-3-5-6-9(4-2)10(7-11)8-12-10/h9,11H,3-8H2,1-2H3/t9-,10-/m0/s1.
What are the key properties of [(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol?
[(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol has a molecular weight of 172.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3S)-heptan-3-yl]oxiran-2-yl]methanol is sourced from PubChem (CID 56631073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).