(4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one

C24H36O3 — CID 10172563

IUPAC(4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one
SMILESC/C=C(\C)C1C(/C=C/C=C(\C)C(=O)CC)C2CCC(C)(O)CC2C2OC21C
InChIInChI=1S/C24H36O3/c1-7-15(3)21-18(11-9-10-16(4)20(25)8-2)17-12-13-23(5,26)14-19(17)22-24(21,6)27-22/h7,9-11,17-19,21-22,26H,8,12-14H2,1-6H3/b11-9+,15-7+,16-10+
InChIKeyVKXPJJBZNMZKHN-SJMCFNAJSA-N
MW372.55 g/mol
LogP5.01
Rot. Bonds5

About (4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one

(4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one (PubChem CID 10172563) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one
PubChem CID10172563
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one
SMILESC/C=C(\C)C1C(/C=C/C=C(\C)C(=O)CC)C2CCC(C)(O)CC2C2OC21C
InChIInChI=1S/C24H36O3/c1-7-15(3)21-18(11-9-10-16(4)20(25)8-2)17-12-13-23(5,26)14-19(17)22-24(21,6)27-22/h7,9-11,17-19,21-22,26H,8,12-14H2,1-6H3/b11-9+,15-7+,16-10+
InChIKeyVKXPJJBZNMZKHN-SJMCFNAJSA-N
XLogP5.01
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one?
The IUPAC name of (4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one (CID 10172563) is (4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one.
What is the SMILES notation for (4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one?
The canonical SMILES for (4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one is C/C=C(\C)C1C(/C=C/C=C(\C)C(=O)CC)C2CCC(C)(O)CC2C2OC21C.
What is the InChIKey of (4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one?
The InChIKey is VKXPJJBZNMZKHN-SJMCFNAJSA-N. The full InChI is InChI=1S/C24H36O3/c1-7-15(3)21-18(11-9-10-16(4)20(25)8-2)17-12-13-23(5,26)14-19(17)22-24(21,6)27-22/h7,9-11,17-19,21-22,26H,8,12-14H2,1-6H3/b11-9+,15-7+,16-10+.
What are the key properties of (4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one?
(4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one has a molecular weight of 372.55 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-7-[2-[(E)-but-2-en-2-yl]-6-hydroxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-4-methylhepta-4,6-dien-3-one is sourced from PubChem (CID 10172563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).