methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate

C35H44O12 — CID 163195449

About methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate

methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate (PubChem CID 163195449) has the molecular formula C35H44O12 and a molecular weight of 656.73 g/mol. Its IUPAC name is methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate
• PubChem CID: 163195449
• Molecular Formula: C35H44O12
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.28
• IUPAC Name: methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate
• SMILES: C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)[C@@H]1CC(=O)OC
• InChI: InChI=1S/C35H44O12/c1-17-23-11-12-24(22-13-14-43-16-22)34(23,8)31(46-20(4)38)28(44-18(2)36)27(17)35(9)25(15-26(40)42-10)33(6,7)30(41)29(45-19(3)37)32(35)47-21(5)39/h11,13-14,16,24-25,27-29,31-32H,1,12,15H2,2-10H3/t24-,25-,27+,28-,29-,31-,32-,34+,35-/m0/s1
• InChIKey: PGHKNUKMRCMMQP-ZTPPHBRBSA-N
• XLogP: 4.41
• TPSA: 161.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate?

The IUPAC name of methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate (CID 163195449) is methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate.

What is the SMILES notation for methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate?

The canonical SMILES for methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate is C=C1C2=CC[C@@H](c3ccoc3)[C@]2(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@@]1(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)C(C)(C)[C@@H]1CC(=O)OC.

What is the InChIKey of methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate?

The InChIKey is PGHKNUKMRCMMQP-ZTPPHBRBSA-N. The full InChI is InChI=1S/C35H44O12/c1-17-23-11-12-24(22-13-14-43-16-22)34(23,8)31(46-20(4)38)28(44-18(2)36)27(17)35(9)25(15-26(40)42-10)33(6,7)30(41)29(45-19(3)37)32(35)47-21(5)39/h11,13-14,16,24-25,27-29,31-32H,1,12,15H2,2-10H3/t24-,25-,27+,28-,29-,31-,32-,34+,35-/m0/s1.

What are the key properties of methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate?

methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate has a molecular weight of 656.73 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1R,2S,3R,4R)-3,4-diacetyloxy-2-[(1S,5S,6S,7R,7aS)-6,7-diacetyloxy-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohexyl]acetate is sourced from PubChem (CID 163195449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).