(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one

C20H32O3 — CID 11045443

IUPAC(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one
SMILESCC(C)[C@H](OCc1ccccc1)[C@@H](C)[C@@H](O)CC(=O)C(C)(C)C
InChIInChI=1S/C20H32O3/c1-14(2)19(23-13-16-10-8-7-9-11-16)15(3)17(21)12-18(22)20(4,5)6/h7-11,14-15,17,19,21H,12-13H2,1-6H3/t15-,17-,19-/m0/s1
InChIKeyKRONGDZVQNZMKI-IEZWGBDMSA-N
MW320.47 g/mol
LogP4.23
Rot. Bonds8

About (5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one

(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one (PubChem CID 11045443) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one.

Molecular Properties

Compound Name(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one
PubChem CID11045443
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one
SMILESCC(C)[C@H](OCc1ccccc1)[C@@H](C)[C@@H](O)CC(=O)C(C)(C)C
InChIInChI=1S/C20H32O3/c1-14(2)19(23-13-16-10-8-7-9-11-16)15(3)17(21)12-18(22)20(4,5)6/h7-11,14-15,17,19,21H,12-13H2,1-6H3/t15-,17-,19-/m0/s1
InChIKeyKRONGDZVQNZMKI-IEZWGBDMSA-N
XLogP4.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
CID 102255359
(2-bromo-4-methylpentan-3-yl)oxymethylbenzene
CID 141136218
(E,5S,8S)-2,2,6-trimethyl-8-methylsulfonyl-5-phenylmethoxynon-6-en-3-one
CID 101123087
(3S,4S,5S)-5-hydroxy-1-phenyl-3,4-bis(phenylmethoxy)hexan-1-one
CID 10024186
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
(2R,3S,4S,5R)-5-hydroxy-2,3,4-tris(phenylmethoxy)hexanoyl fluoride
CID 90726684
(4R)-3-hydroxy-2,2-dimethyl-4-phenylmethoxypentanal
CID 135040857
methyl (2S,3S,4R)-2-hydroxy-3,5-dimethyl-4-(phenylmethoxymethoxy)hexanoate
CID 11209097
methyl (3R,4R,5S,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074789
methyl (3R,4R,5R,6S)-6-(1,3-dithian-2-yl)-3-hydroxy-4-methyl-5-phenylmethoxyheptanoate
CID 101074785
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
[(2R,3R,4S,5R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2,4-dimethyl-3-phenylmethoxyheptyl] 2,2-dimethylpropanoate
CID 71513942

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one?
The IUPAC name of (5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one (CID 11045443) is (5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one.
What is the SMILES notation for (5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one?
The canonical SMILES for (5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one is CC(C)[C@H](OCc1ccccc1)[C@@H](C)[C@@H](O)CC(=O)C(C)(C)C.
What is the InChIKey of (5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one?
The InChIKey is KRONGDZVQNZMKI-IEZWGBDMSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(2)19(23-13-16-10-8-7-9-11-16)15(3)17(21)12-18(22)20(4,5)6/h7-11,14-15,17,19,21H,12-13H2,1-6H3/t15-,17-,19-/m0/s1.
What are the key properties of (5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one?
(5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one has a molecular weight of 320.47 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7S)-5-hydroxy-2,2,6,8-tetramethyl-7-phenylmethoxynonan-3-one is sourced from PubChem (CID 11045443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).