(2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol

C29H38O4 — CID 101373104

IUPAC(2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol
SMILESCC(/C=C/[C@@H]1O[C@H](c2ccccc2)OC[C@H]1C)=C\[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C29H38O4/c1-21(15-16-27-23(3)19-32-29(33-27)26-13-9-6-10-14-26)17-22(2)28(30)24(4)18-31-20-25-11-7-5-8-12-25/h5-17,22-24,27-30H,18-20H2,1-4H3/b16-15+,21-17+/t22-,23+,24-,27-,28+,29+/m0/s1
InChIKeyCTAUDVWOYGSAMI-JXDUXZFVSA-N
MW450.62 g/mol
LogP6.09
Rot. Bonds10

About (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol

(2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol (PubChem CID 101373104) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol
PubChem CID101373104
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name(2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol
SMILESCC(/C=C/[C@@H]1O[C@H](c2ccccc2)OC[C@H]1C)=C\[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1
InChIInChI=1S/C29H38O4/c1-21(15-16-27-23(3)19-32-29(33-27)26-13-9-6-10-14-26)17-22(2)28(30)24(4)18-31-20-25-11-7-5-8-12-25/h5-17,22-24,27-30H,18-20H2,1-4H3/b16-15+,21-17+/t22-,23+,24-,27-,28+,29+/m0/s1
InChIKeyCTAUDVWOYGSAMI-JXDUXZFVSA-N
XLogP6.09
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol 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

(2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane
CID 101373124
4-methyl-2-phenyl-1,3-dioxolane;phenylmethoxymethylbenzene
CID 175322944
(2R,4aR,6S,7R,8aR)-7-[(1S,2S)-1-hydroxy-2-methyl-3-phenylmethoxypropyl]-6-methoxy-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-one
CID 23254317
(2R,4R,5R)-2-phenyl-5-(phenylmethoxymethyl)-4-prop-1-en-2-yl-1,3-dioxane
CID 11023789
(3Z,6E,10R)-2,4,6,8,10-pentamethyl-11-phenylmethoxyundeca-3,6-diene-1,9-diol
CID 135008412
(3S,4R,5R,6R)-2,4,6-trimethyl-7-phenylmethoxyhept-1-ene-3,5-diol
CID 23247704
ethyl (E,4S,5S,6R)-5-hydroxy-2,4,6-trimethyl-7-phenylmethoxyhept-2-enoate
CID 11099256
(2R,3S,4R)-2,4-dimethyl-1-phenylmethoxyhept-5-yn-3-ol
CID 71414407
ethyl (E)-3-[(2S,3S)-3-[(2R,3S,4S,5S,6S,7S)-2,4,6-trihydroxy-3,5,7-trimethyl-8-phenylmethoxyoctyl]oxiran-2-yl]prop-2-enoate
CID 11797811
(2R,4S,5R)-4-[(1R,2R)-2-azido-1-hydroxy-3-phenylmethoxypropyl]-2-phenyl-1,3-dioxan-5-ol
CID 11494738
(8S,8aS)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 173382281
(E,2S,3R)-2,4-dimethyl-1-phenylmethoxyhex-4-en-3-ol
CID 164675342

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol?
The IUPAC name of (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol (CID 101373104) is (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol.
What is the SMILES notation for (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol?
The canonical SMILES for (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol is CC(/C=C/[C@@H]1O[C@H](c2ccccc2)OC[C@H]1C)=C\[C@H](C)[C@@H](O)[C@@H](C)COCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol?
The InChIKey is CTAUDVWOYGSAMI-JXDUXZFVSA-N. The full InChI is InChI=1S/C29H38O4/c1-21(15-16-27-23(3)19-32-29(33-27)26-13-9-6-10-14-26)17-22(2)28(30)24(4)18-31-20-25-11-7-5-8-12-25/h5-17,22-24,27-30H,18-20H2,1-4H3/b16-15+,21-17+/t22-,23+,24-,27-,28+,29+/m0/s1.
What are the key properties of (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol?
(2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol has a molecular weight of 450.62 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol is sourced from PubChem (CID 101373104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).