(2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol

C16H26O4 — CID 10085190

IUPAC(2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol
SMILESCC(O)CC(C)(C)[C@H](O)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C16H26O4/c1-12(17)9-16(2,3)15(19)14(18)11-20-10-13-7-5-4-6-8-13/h4-8,12,14-15,17-19H,9-11H2,1-3H3/t12?,14-,15+/m0/s1
InChIKeyZMFVCLOJZOZBHM-JQXSQYPDSA-N
MW282.38 g/mol
LogP1.72
Rot. Bonds8

About (2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol

(2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol (PubChem CID 10085190) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol.

Molecular Properties

Compound Name(2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol
PubChem CID10085190
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol
SMILESCC(O)CC(C)(C)[C@H](O)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C16H26O4/c1-12(17)9-16(2,3)15(19)14(18)11-20-10-13-7-5-4-6-8-13/h4-8,12,14-15,17-19H,9-11H2,1-3H3/t12?,14-,15+/m0/s1
InChIKeyZMFVCLOJZOZBHM-JQXSQYPDSA-N
XLogP1.72
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
CID 134934585
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate
CID 100958267
3-amino-3-methyl-1-phenylmethoxybutan-2-ol
CID 67509552
3-fluoro-3-methyl-1-phenylmethoxybutan-2-ol
CID 14003288
(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol
CID 13181765
(2S,3R)-2-methoxy-4,4-dimethyl-1-phenylmethoxypentan-3-ol
CID 10467398
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol?
The IUPAC name of (2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol (CID 10085190) is (2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol.
What is the SMILES notation for (2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol?
The canonical SMILES for (2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol is CC(O)CC(C)(C)[C@H](O)[C@@H](O)COCc1ccccc1.
What is the InChIKey of (2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol?
The InChIKey is ZMFVCLOJZOZBHM-JQXSQYPDSA-N. The full InChI is InChI=1S/C16H26O4/c1-12(17)9-16(2,3)15(19)14(18)11-20-10-13-7-5-4-6-8-13/h4-8,12,14-15,17-19H,9-11H2,1-3H3/t12?,14-,15+/m0/s1.
What are the key properties of (2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol?
(2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol has a molecular weight of 282.38 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol is sourced from PubChem (CID 10085190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).