(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol

C25H40O5 — CID 10432292

IUPAC(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2C[C@@H](O)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C25H40O5/c1-7-14(2)21-17(10-8-9-15(3)22(28)16(4)13-26)18-11-20(27)24(5,29)12-19(18)23-25(21,6)30-23/h7-10,16-23,26-29H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1
InChIKeyNJULGUREPHOGBR-RGIDNKBKSA-N
MW420.59 g/mol
LogP2.99
Rot. Bonds6

About (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol

(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol (PubChem CID 10432292) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol.

Molecular Properties

Compound Name(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol
PubChem CID10432292
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2C[C@@H](O)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C25H40O5/c1-7-14(2)21-17(10-8-9-15(3)22(28)16(4)13-26)18-11-20(27)24(5,29)12-19(18)23-25(21,6)30-23/h7-10,16-23,26-29H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1
InChIKeyNJULGUREPHOGBR-RGIDNKBKSA-N
XLogP2.99
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol?
The IUPAC name of (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol (CID 10432292) is (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol.
What is the SMILES notation for (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol?
The canonical SMILES for (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol is C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2C[C@@H](O)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C.
What is the InChIKey of (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol?
The InChIKey is NJULGUREPHOGBR-RGIDNKBKSA-N. The full InChI is InChI=1S/C25H40O5/c1-7-14(2)21-17(10-8-9-15(3)22(28)16(4)13-26)18-11-20(27)24(5,29)12-19(18)23-25(21,6)30-23/h7-10,16-23,26-29H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1.
What are the key properties of (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol?
(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol has a molecular weight of 420.59 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol is sourced from PubChem (CID 10432292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).