(2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol

C25H40O5 — CID 102289482

IUPAC(2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol
SMILESC=C[C@@]1(C)CCC(/C(C)=C/C=C/C(C)(C)O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1C(=C)C
InChIInChI=1S/C25H40O5/c1-8-25(7)13-11-18(14-19(25)16(2)3)17(4)10-9-12-24(5,6)30-23-22(28)21(27)20(26)15-29-23/h8-10,12,18-23,26-28H,1-2,11,13-15H2,3-7H3/b12-9+,17-10+/t18?,19-,20-,21-,22+,23-,25+/m1/s1
InChIKeyNUXJYWUAZCOBLA-VGYTXJSCSA-N
MW420.59 g/mol
LogP3.91
Rot. Bonds7

About (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol

(2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol (PubChem CID 102289482) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol
PubChem CID102289482
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol
SMILESC=C[C@@]1(C)CCC(/C(C)=C/C=C/C(C)(C)O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1C(=C)C
InChIInChI=1S/C25H40O5/c1-8-25(7)13-11-18(14-19(25)16(2)3)17(4)10-9-12-24(5,6)30-23-22(28)21(27)20(26)15-29-23/h8-10,12,18-23,26-28H,1-2,11,13-15H2,3-7H3/b12-9+,17-10+/t18?,19-,20-,21-,22+,23-,25+/m1/s1
InChIKeyNUXJYWUAZCOBLA-VGYTXJSCSA-N
XLogP3.91
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 73189550
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
[(3R,4S,5S,6R)-4-acetyloxy-6-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-yloxy]-5-hydroxyoxan-3-yl] acetate
CID 14138824
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,6-dien-2-ol
CID 75220676
1-ethenyl-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-2-prop-1-en-2-ylcyclohexane
CID 163061333
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
CID 118700299
2-[(2R)-5-[(1R,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol
CID 163083581
bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
CID 118707515
[(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 70688906
(1S,2S,4R)-1-ethenyl-4-[3-(2-methoxyethoxy)prop-1-en-2-yl]-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 44571138
[(3S)-6-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate
CID 163059972
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal
CID 15143900

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol (CID 102289482) is (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol is C=C[C@@]1(C)CCC(/C(C)=C/C=C/C(C)(C)O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]1C(=C)C.
What is the InChIKey of (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is NUXJYWUAZCOBLA-VGYTXJSCSA-N. The full InChI is InChI=1S/C25H40O5/c1-8-25(7)13-11-18(14-19(25)16(2)3)17(4)10-9-12-24(5,6)30-23-22(28)21(27)20(26)15-29-23/h8-10,12,18-23,26-28H,1-2,11,13-15H2,3-7H3/b12-9+,17-10+/t18?,19-,20-,21-,22+,23-,25+/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol?
(2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 420.59 g/mol, XLogP of 3.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 102289482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).