(5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol

C20H32O3 — CID 89280220

IUPAC(5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol
SMILESC=C([C@@H](C)[C@H](O)[C@@H](C)COCc1ccccc1)C(C)(C)C(C)O
InChIInChI=1S/C20H32O3/c1-14(12-23-13-18-10-8-7-9-11-18)19(22)15(2)16(3)20(5,6)17(4)21/h7-11,14-15,17,19,21-22H,3,12-13H2,1-2,4-6H3/t14-,15+,17?,19+/m0/s1
InChIKeyCRIVTKNRCXZIOZ-BRAUTPIHSA-N
MW320.47 g/mol
LogP3.80
Rot. Bonds9

About (5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol

(5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol (PubChem CID 89280220) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol.

Molecular Properties

Compound Name(5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol
PubChem CID89280220
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol
SMILESC=C([C@@H](C)[C@H](O)[C@@H](C)COCc1ccccc1)C(C)(C)C(C)O
InChIInChI=1S/C20H32O3/c1-14(12-23-13-18-10-8-7-9-11-18)19(22)15(2)16(3)20(5,6)17(4)21/h7-11,14-15,17,19,21-22H,3,12-13H2,1-2,4-6H3/t14-,15+,17?,19+/m0/s1
InChIKeyCRIVTKNRCXZIOZ-BRAUTPIHSA-N
XLogP3.80
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
CID 23247704
4-methyl-2-methylidene-5-phenylmethoxypentane-1,3-diol
CID 10513984
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
CID 101210751
(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol
CID 71414407
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2R,3R,4S,5S,6R,7R,8R,9R,10S,11S,12R,13R)-2,4,6,8,10,12-hexamethyl-1-phenylmethoxypentadecane-3,5,7,9,11,13-hexol
CID 102331265
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]carbamate
CID 10947274
ethyl (5R,6R)-5-hydroxy-4,4,6-trimethyl-3-methylidene-7-phenylmethoxyheptanoate
CID 25181135
methyl (E,5S,6R,7S)-4-ethyl-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 102063928
methyl (E,5S,6R,7S)-6-hydroxy-5,7-dimethyl-8-phenylmethoxyoct-3-enoate
CID 11278189

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol?
The IUPAC name of (5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol (CID 89280220) is (5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol.
What is the SMILES notation for (5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol?
The canonical SMILES for (5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol is C=C([C@@H](C)[C@H](O)[C@@H](C)COCc1ccccc1)C(C)(C)C(C)O.
What is the InChIKey of (5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol?
The InChIKey is CRIVTKNRCXZIOZ-BRAUTPIHSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(12-23-13-18-10-8-7-9-11-18)19(22)15(2)16(3)20(5,6)17(4)21/h7-11,14-15,17,19,21-22H,3,12-13H2,1-2,4-6H3/t14-,15+,17?,19+/m0/s1.
What are the key properties of (5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol?
(5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol has a molecular weight of 320.47 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol is sourced from PubChem (CID 89280220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).