(2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol

C10H20O2 — CID 129391285

IUPAC(2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H](O)O1
InChIInChI=1S/C10H20O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyJGSRJOSAOUASQW-UTLUCORTSA-N
MW172.27 g/mol
LogP2.17
Rot. Bonds1

About (2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol

(2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol (PubChem CID 129391285) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is (2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol.

Molecular Properties

Compound Name(2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol
PubChem CID129391285
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name(2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H](O)O1
InChIInChI=1S/C10H20O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyJGSRJOSAOUASQW-UTLUCORTSA-N
XLogP2.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol?
The IUPAC name of (2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol (CID 129391285) is (2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol.
What is the SMILES notation for (2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol?
The canonical SMILES for (2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol is CC(C)[C@@H]1CC[C@@H](C)C[C@@H](O)O1.
What is the InChIKey of (2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol?
The InChIKey is JGSRJOSAOUASQW-UTLUCORTSA-N. The full InChI is InChI=1S/C10H20O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of (2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol?
(2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol has a molecular weight of 172.27 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,7S)-4-methyl-7-propan-2-yloxepan-2-ol is sourced from PubChem (CID 129391285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).