(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol

C17H26O3 — CID 23247704

IUPAC(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
SMILESC=C(C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C17H26O3/c1-12(2)16(18)14(4)17(19)13(3)10-20-11-15-8-6-5-7-9-15/h5-9,13-14,16-19H,1,10-11H2,2-4H3/t13-,14+,16-,17-/m1/s1
InChIKeyYVGPSIQUUQXXQV-YALNPMBYSA-N
MW278.39 g/mol
LogP2.77
Rot. Bonds8

About (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol

(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol (PubChem CID 23247704) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
PubChem CID23247704
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
SMILESC=C(C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1
InChIInChI=1S/C17H26O3/c1-12(2)16(18)14(4)17(19)13(3)10-20-11-15-8-6-5-7-9-15/h5-9,13-14,16-19H,1,10-11H2,2-4H3/t13-,14+,16-,17-/m1/s1
InChIKeyYVGPSIQUUQXXQV-YALNPMBYSA-N
XLogP2.77
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol
CID 13181765
(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
4-methyl-2-methylidene-5-phenylmethoxypentane-1,3-diol
CID 10513984
(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
CID 164675342
(2S,3R,4S)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentanoic acid
CID 102572209
(5R,6S,7S)-3,3,5,7-tetramethyl-4-methylidene-8-phenylmethoxyoctane-2,6-diol
CID 89280220
(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
ethyl (4S,5S,6R,7R,8S,9R,10R,11R,12R)-5,7,9,11-tetrahydroxy-2,4,6,8,10,12-hexamethyl-13-phenylmethoxytridec-2-enoate
CID 57360752
(3Z,6E,10R)-2,4,6,8,10-pentamethyl-11-phenylmethoxyundeca-3,6-diene-1,9-diol
CID 135008412
(2R,3R,4S,5R,6R)-2,4,6-trimethyl-1,3-bis(phenylmethoxy)nonan-5-ol
CID 134836814

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol?
The IUPAC name of (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol (CID 23247704) is (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol.
What is the SMILES notation for (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol?
The canonical SMILES for (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol is C=C(C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)COCc1ccccc1.
What is the InChIKey of (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol?
The InChIKey is YVGPSIQUUQXXQV-YALNPMBYSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(2)16(18)14(4)17(19)13(3)10-20-11-15-8-6-5-7-9-15/h5-9,13-14,16-19H,1,10-11H2,2-4H3/t13-,14+,16-,17-/m1/s1.
What are the key properties of (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol?
(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol has a molecular weight of 278.39 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol is sourced from PubChem (CID 23247704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).