(3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione

C31H34O7 — CID 46865681

About (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione

(3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione (PubChem CID 46865681) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione.

Molecular Properties

• Compound Name: (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione
• PubChem CID: 46865681
• Molecular Formula: C31H34O7
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.23
• IUPAC Name: (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione
• SMILES: C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)/C=C/[C@](C)(OCc3ccc(OC)cc3)C[C@@H](OCc3ccc(OC)cc3)[C@@H]12
• InChI: InChI=1S/C31H34O7/c1-20-16-27-29(21(2)30(33)38-27)28(36-18-22-6-10-24(34-4)11-7-22)17-31(3,15-14-26(20)32)37-19-23-8-12-25(35-5)13-9-23/h6-16,27-29H,2,17-19H2,1,3-5H3/b15-14+,20-16-/t27-,28-,29+,31+/m1/s1
• InChIKey: RJXPDQMKSDPRGQ-LJZZLXIXSA-N
• XLogP: 5.14
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione?

The IUPAC name of (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione (CID 46865681) is (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione.

What is the SMILES notation for (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione?

The canonical SMILES for (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione is C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)/C=C/[C@](C)(OCc3ccc(OC)cc3)C[C@@H](OCc3ccc(OC)cc3)[C@@H]12.

What is the InChIKey of (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione?

The InChIKey is RJXPDQMKSDPRGQ-LJZZLXIXSA-N. The full InChI is InChI=1S/C31H34O7/c1-20-16-27-29(21(2)30(33)38-27)28(36-18-22-6-10-24(34-4)11-7-22)17-31(3,15-14-26(20)32)37-19-23-8-12-25(35-5)13-9-23/h6-16,27-29H,2,17-19H2,1,3-5H3/b15-14+,20-16-/t27-,28-,29+,31+/m1/s1.

What are the key properties of (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione?

(3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione has a molecular weight of 518.61 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,7E,10Z,11aR)-4,6-bis[(4-methoxyphenyl)methoxy]-6,10-dimethyl-3-methylidene-3a,4,5,11a-tetrahydrocyclodeca[b]furan-2,9-dione is sourced from PubChem (CID 46865681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).