(2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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 56669207

IUPAC(2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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)CC[C@H](/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-/m0/s1
InChIKeyNUXJYWUAZCOBLA-RQWUNOCUSA-N
MW420.59 g/mol
LogP3.91
Rot. Bonds7

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

(2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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 56669207) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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(2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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 CID56669207
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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)CC[C@H](/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-/m0/s1
InChIKeyNUXJYWUAZCOBLA-RQWUNOCUSA-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 (2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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 (2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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 56669207) is (2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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 (2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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 (2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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)CC[C@H](/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 (2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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-RQWUNOCUSA-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-/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol?
(2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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 (2S,3S,4R,5R)-2-[(3E,5E)-6-[(1S,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 56669207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).