(3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one

C24H36O4 — CID 10430376

IUPAC(3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(C)=O)[C@@H]2C[C@@H](OC)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C24H36O4/c1-8-14(2)21-17(11-9-10-15(3)16(4)25)18-12-20(27-7)23(5,26)13-19(18)22-24(21,6)28-22/h8-11,17-22,26H,12-13H2,1-7H3/b11-9+,14-8+,15-10+/t17-,18-,19+,20+,21-,22-,23+,24+/m0/s1
InChIKeyGODAEQZGMJZPEP-DXDKOESUSA-N
MW388.55 g/mol
LogP4.24
Rot. Bonds5

About (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one

(3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one (PubChem CID 10430376) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one
PubChem CID10430376
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one
SMILESC/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(C)=O)[C@@H]2C[C@@H](OC)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C24H36O4/c1-8-14(2)21-17(11-9-10-15(3)16(4)25)18-12-20(27-7)23(5,26)13-19(18)22-24(21,6)28-22/h8-11,17-22,26H,12-13H2,1-7H3/b11-9+,14-8+,15-10+/t17-,18-,19+,20+,21-,22-,23+,24+/m0/s1
InChIKeyGODAEQZGMJZPEP-DXDKOESUSA-N
XLogP4.24
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one (CID 10430376) is (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one is C/C=C(\C)[C@H]1[C@@H](/C=C/C=C(\C)C(C)=O)[C@@H]2C[C@@H](OC)[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C.
What is the InChIKey of (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one?
The InChIKey is GODAEQZGMJZPEP-DXDKOESUSA-N. The full InChI is InChI=1S/C24H36O4/c1-8-14(2)21-17(11-9-10-15(3)16(4)25)18-12-20(27-7)23(5,26)13-19(18)22-24(21,6)28-22/h8-11,17-22,26H,12-13H2,1-7H3/b11-9+,14-8+,15-10+/t17-,18-,19+,20+,21-,22-,23+,24+/m0/s1.
What are the key properties of (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one?
(3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one has a molecular weight of 388.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-6-hydroxy-5-methoxy-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxiren-3-yl]-3-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 10430376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).