(2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol

C25H38O3 — CID 146684605

IUPAC(2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2CC=C(C)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C25H38O3/c1-7-16(3)22-20(10-8-9-17(4)23(27)18(5)14-26)19-12-11-15(2)13-21(19)24-25(22,6)28-24/h7-11,18-24,26-27H,12-14H2,1-6H3/b10-8+,16-7+,17-9+/t18-,19-,20-,21+,22-,23+,24-,25+/m0/s1
InChIKeyIFASIJVLMUACLJ-OOAOULESSA-N
MW386.58 g/mol
LogP4.82
Rot. Bonds6

About (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol

(2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol (PubChem CID 146684605) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol.

Molecular Properties

Compound Name(2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol
PubChem CID146684605
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)[C@@H](O)[C@@H](C)CO)[C@@H]2CC=C(C)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C25H38O3/c1-7-16(3)22-20(10-8-9-17(4)23(27)18(5)14-26)19-12-11-15(2)13-21(19)24-25(22,6)28-24/h7-11,18-24,26-27H,12-14H2,1-6H3/b10-8+,16-7+,17-9+/t18-,19-,20-,21+,22-,23+,24-,25+/m0/s1
InChIKeyIFASIJVLMUACLJ-OOAOULESSA-N
XLogP4.82
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol?
The IUPAC name of (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol (CID 146684605) is (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol.
What is the SMILES notation for (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol?
The canonical SMILES for (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-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]2CC=C(C)C[C@H]2[C@@H]2O[C@@]21C.
What is the InChIKey of (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol?
The InChIKey is IFASIJVLMUACLJ-OOAOULESSA-N. The full InChI is InChI=1S/C25H38O3/c1-7-16(3)22-20(10-8-9-17(4)23(27)18(5)14-26)19-12-11-15(2)13-21(19)24-25(22,6)28-24/h7-11,18-24,26-27H,12-14H2,1-6H3/b10-8+,16-7+,17-9+/t18-,19-,20-,21+,22-,23+,24-,25+/m0/s1.
What are the key properties of (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol?
(2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol has a molecular weight of 386.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4E,6E)-7-[(1aR,2R,3S,3aS,7aR,7bS)-2-[(E)-but-2-en-2-yl]-1a,6-dimethyl-3,3a,4,7,7a,7b-hexahydro-2H-naphtho[1,2-b]oxiren-3-yl]-2,4-dimethylhepta-4,6-diene-1,3-diol is sourced from PubChem (CID 146684605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).