(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol

C26H38O3 — CID 134836814

IUPAC(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol
SMILESCCC[C@@H](C)[C@@H](O)[C@H](C)[C@H](OCc1ccccc1)[C@H](C)COCc1ccccc1
InChIInChI=1S/C26H38O3/c1-5-12-20(2)25(27)22(4)26(29-19-24-15-10-7-11-16-24)21(3)17-28-18-23-13-8-6-9-14-23/h6-11,13-16,20-22,25-27H,5,12,17-19H2,1-4H3/t20-,21-,22+,25-,26-/m1/s1
InChIKeyQGGQQSPZCNVYPT-HRNWHPSISA-N
MW398.59 g/mol
LogP5.86
Rot. Bonds13

About (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol

(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol (PubChem CID 134836814) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol
PubChem CID134836814
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol
SMILESCCC[C@@H](C)[C@@H](O)[C@H](C)[C@H](OCc1ccccc1)[C@H](C)COCc1ccccc1
InChIInChI=1S/C26H38O3/c1-5-12-20(2)25(27)22(4)26(29-19-24-15-10-7-11-16-24)21(3)17-28-18-23-13-8-6-9-14-23/h6-11,13-16,20-22,25-27H,5,12,17-19H2,1-4H3/t20-,21-,22+,25-,26-/m1/s1
InChIKeyQGGQQSPZCNVYPT-HRNWHPSISA-N
XLogP5.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol with MolForge

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Related Compounds

methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
(2S,3S,4S,5S,6S)-2,4,6-trimethyl-3,5,7-tris(phenylmethoxy)heptanal
CID 54752965
(3S,4R,5R,6S,7S,8R)-3-methoxy-4,6,8-trimethyl-1-phenylmethoxyundecane-5,7-diol
CID 53248568
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(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
(2R,3S,4S)-1,2-bis(phenylmethoxy)heptane-3,4-diol
CID 13182124
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
(3R,4R)-4-methyl-5-phenylmethoxypentane-1,3-diol
CID 101210751
(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
CID 23247704
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol (CID 134836814) is (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol is CCC[C@@H](C)[C@@H](O)[C@H](C)[C@H](OCc1ccccc1)[C@H](C)COCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol?
The InChIKey is QGGQQSPZCNVYPT-HRNWHPSISA-N. The full InChI is InChI=1S/C26H38O3/c1-5-12-20(2)25(27)22(4)26(29-19-24-15-10-7-11-16-24)21(3)17-28-18-23-13-8-6-9-14-23/h6-11,13-16,20-22,25-27H,5,12,17-19H2,1-4H3/t20-,21-,22+,25-,26-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol?
(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol has a molecular weight of 398.59 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol is sourced from PubChem (CID 134836814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).