(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one

C11H20O4 — CID 162937952

IUPAC(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one
SMILESCC[C@H](O)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1
InChIKeyIQBNPOCCTRIDCK-KATARQTJSA-N
MW216.28 g/mol
LogP0.85
Rot. Bonds3

About (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one

(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one (PubChem CID 162937952) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one.

Molecular Properties

Compound Name(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one
PubChem CID162937952
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one
SMILESCC[C@H](O)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1
InChIKeyIQBNPOCCTRIDCK-KATARQTJSA-N
XLogP0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one?
The IUPAC name of (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one (CID 162937952) is (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one.
What is the SMILES notation for (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one?
The canonical SMILES for (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one is CC[C@H](O)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1.
What is the InChIKey of (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one?
The InChIKey is IQBNPOCCTRIDCK-KATARQTJSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-8(12)6-9-4-5-10(13)7(2)11(14)15-9/h7-10,12-13H,3-6H2,1-2H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one?
(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one has a molecular weight of 216.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxybutyl]-3-methyloxepan-2-one is sourced from PubChem (CID 162937952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).