(2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol

C21H30O4 — CID 102312824

IUPAC(2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol
SMILESC=C[C@@](C)(CCC=C(C)C)[C@H](O)[C@H]1O[C@@H](c2ccccc2)OC[C@H]1O
InChIInChI=1S/C21H30O4/c1-5-21(4,13-9-10-15(2)3)19(23)18-17(22)14-24-20(25-18)16-11-7-6-8-12-16/h5-8,10-12,17-20,22-23H,1,9,13-14H2,2-4H3/t17-,18+,19-,20+,21+/m1/s1
InChIKeyFQRNBTFTHRLSTE-TXVWBRJLSA-N
MW346.47 g/mol
LogP3.76
Rot. Bonds7

About (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol

(2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol (PubChem CID 102312824) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol.

Molecular Properties

Compound Name(2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol
PubChem CID102312824
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol
SMILESC=C[C@@](C)(CCC=C(C)C)[C@H](O)[C@H]1O[C@@H](c2ccccc2)OC[C@H]1O
InChIInChI=1S/C21H30O4/c1-5-21(4,13-9-10-15(2)3)19(23)18-17(22)14-24-20(25-18)16-11-7-6-8-12-16/h5-8,10-12,17-20,22-23H,1,9,13-14H2,2-4H3/t17-,18+,19-,20+,21+/m1/s1
InChIKeyFQRNBTFTHRLSTE-TXVWBRJLSA-N
XLogP3.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-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

(2S,4R,5R)-4-[(1S,2S)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol
CID 102312826
(1R,2S)-2-ethenyl-2,6-dimethyl-1-phenylhept-5-en-1-ol
CID 12809100
(1R)-1-[(2S,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]ethane-1,2-diol
CID 11075553
(1S,2S)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethenyl-2,6-dimethylhept-5-en-1-ol
CID 122217449
(4S,5R)-4-[(4S,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 90322628
(4S,5R)-4-[(4R,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 102461331
(5R)-4-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 22309099
(4S,5S)-4-[(4S,5S)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]-2-phenyl-1,3-dioxan-5-ol
CID 176837277
methyl (2S)-2-hydroxy-2-[(4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]acetate
CID 165345559
(2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol
CID 10600695
2-ethenyl-1-[4-(1-hydroxy-2,2-dimethylbut-3-enyl)phenyl]-2,6-dimethylhept-5-en-1-ol
CID 11336827
3-[[2,3-dihydroxy-3-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propyl]-methylamino]-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)propane-1,2-diol;6-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]hexane-1,2,3,4,5-pentol
CID 160770521

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol?
The IUPAC name of (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol (CID 102312824) is (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol.
What is the SMILES notation for (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol?
The canonical SMILES for (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol is C=C[C@@](C)(CCC=C(C)C)[C@H](O)[C@H]1O[C@@H](c2ccccc2)OC[C@H]1O.
What is the InChIKey of (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol?
The InChIKey is FQRNBTFTHRLSTE-TXVWBRJLSA-N. The full InChI is InChI=1S/C21H30O4/c1-5-21(4,13-9-10-15(2)3)19(23)18-17(22)14-24-20(25-18)16-11-7-6-8-12-16/h5-8,10-12,17-20,22-23H,1,9,13-14H2,2-4H3/t17-,18+,19-,20+,21+/m1/s1.
What are the key properties of (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol?
(2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol has a molecular weight of 346.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-[(1S,2R)-2-ethenyl-1-hydroxy-2,6-dimethylhept-5-enyl]-2-phenyl-1,3-dioxan-5-ol is sourced from PubChem (CID 102312824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).