(3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one

C23H34O3 — CID 10473600

IUPAC(3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-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]2CC[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C23H34O3/c1-7-14(2)20-18(10-8-9-15(3)16(4)24)17-11-12-22(5,25)13-19(17)21-23(20,6)26-21/h7-10,17-21,25H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t17-,18-,19+,20-,21-,22-,23+/m0/s1
InChIKeyVRTXMACROVQVQZ-KSHVZNHVSA-N
MW358.52 g/mol
LogP4.61
Rot. Bonds4

About (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one

(3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one (PubChem CID 10473600) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one
PubChem CID10473600
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-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]2CC[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C
InChIInChI=1S/C23H34O3/c1-7-14(2)20-18(10-8-9-15(3)16(4)24)17-11-12-22(5,25)13-19(17)21-23(20,6)26-21/h7-10,17-21,25H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t17-,18-,19+,20-,21-,22-,23+/m0/s1
InChIKeyVRTXMACROVQVQZ-KSHVZNHVSA-N
XLogP4.61
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 54.61
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'}

Analyze (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-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,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one (CID 10473600) is (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-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]2CC[C@](C)(O)C[C@H]2[C@@H]2O[C@@]21C.
What is the InChIKey of (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one?
The InChIKey is VRTXMACROVQVQZ-KSHVZNHVSA-N. The full InChI is InChI=1S/C23H34O3/c1-7-14(2)20-18(10-8-9-15(3)16(4)24)17-11-12-22(5,25)13-19(17)21-23(20,6)26-21/h7-10,17-21,25H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t17-,18-,19+,20-,21-,22-,23+/m0/s1.
What are the key properties of (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one?
(3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one has a molecular weight of 358.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[(1aR,2R,3S,3aS,6S,7aR,7bS)-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]-3-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 10473600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).