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

C10H18O4 — CID 11820158

IUPAC(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one
SMILESC[C@H](O)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8-,9-/m0/s1
InChIKeyFZPDDULMNZBINH-KZVJFYERSA-N
MW202.25 g/mol
LogP0.46
Rot. Bonds2

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

(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one (PubChem CID 11820158) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one.

Molecular Properties

Compound Name(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one
PubChem CID11820158
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one
SMILESC[C@H](O)C[C@@H]1CC[C@H](O)[C@@H](C)C(=O)O1
InChIInChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8-,9-/m0/s1
InChIKeyFZPDDULMNZBINH-KZVJFYERSA-N
XLogP0.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.46
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-hydroxypropyl]-3-methyloxepan-2-one?
The IUPAC name of (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one (CID 11820158) is (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one.
What is the SMILES notation for (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one?
The canonical SMILES for (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one is C[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-hydroxypropyl]-3-methyloxepan-2-one?
The InChIKey is FZPDDULMNZBINH-KZVJFYERSA-N. The full InChI is InChI=1S/C10H18O4/c1-6(11)5-8-3-4-9(12)7(2)10(13)14-8/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8-,9-/m0/s1.
What are the key properties of (3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one?
(3R,4S,7S)-4-hydroxy-7-[(2S)-2-hydroxypropyl]-3-methyloxepan-2-one has a molecular weight of 202.25 g/mol, XLogP of 0.46, 2 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-hydroxypropyl]-3-methyloxepan-2-one is sourced from PubChem (CID 11820158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).