(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one

C14H26O4 — CID 57239627

IUPAC(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one
SMILESCCC(=O)C(C)(C)[C@H](CCO)OC1CCCCO1
InChIInChI=1S/C14H26O4/c1-4-11(16)14(2,3)12(8-9-15)18-13-7-5-6-10-17-13/h12-13,15H,4-10H2,1-3H3/t12-,13?/m0/s1
InChIKeyQQIANTRKYMQYCW-UEWDXFNNSA-N
MW258.36 g/mol
LogP2.29
Rot. Bonds7

About (5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one

(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one (PubChem CID 57239627) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is (5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one.

Molecular Properties

Compound Name(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one
PubChem CID57239627
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Name(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one
SMILESCCC(=O)C(C)(C)[C@H](CCO)OC1CCCCO1
InChIInChI=1S/C14H26O4/c1-4-11(16)14(2,3)12(8-9-15)18-13-7-5-6-10-17-13/h12-13,15H,4-10H2,1-3H3/t12-,13?/m0/s1
InChIKeyQQIANTRKYMQYCW-UEWDXFNNSA-N
XLogP2.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-4,4-dimethyl-5-(oxan-2-yloxy)-7-phenylmethoxyheptan-3-one
CID 139931637
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431
(3S)-4-chloro-3-(oxan-2-yloxy)butan-1-ol
CID 122365358
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
5-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethyl-3-(oxan-2-yloxy)pentan-1-ol
CID 22244455
2-(oxan-2-yloxy)propanoic acid
CID 542280
(3S)-5-diethoxyphosphoryl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol
CID 57123130
3-(oxan-2-yloxy)butanoic acid
CID 14279636
oxan-2-yl 2-tert-butylpentanoate
CID 123458101
2-butan-2-yloxyoxane
CID 559028
1,1-dideuterio-2-(oxan-2-yloxy)propan-1-ol
CID 169284168

Frequently Asked Questions

What is the IUPAC name of (5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one?
The IUPAC name of (5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one (CID 57239627) is (5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one.
What is the SMILES notation for (5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one?
The canonical SMILES for (5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one is CCC(=O)C(C)(C)[C@H](CCO)OC1CCCCO1.
What is the InChIKey of (5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one?
The InChIKey is QQIANTRKYMQYCW-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-11(16)14(2,3)12(8-9-15)18-13-7-5-6-10-17-13/h12-13,15H,4-10H2,1-3H3/t12-,13?/m0/s1.
What are the key properties of (5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one?
(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one has a molecular weight of 258.36 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one is sourced from PubChem (CID 57239627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).