(1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate

C30H40O13 — CID 133052545

About (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate

(1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate (PubChem CID 133052545) has the molecular formula C30H40O13 and a molecular weight of 608.64 g/mol. Its IUPAC name is (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate.

Molecular Properties

• Compound Name: (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate
• PubChem CID: 133052545
• Molecular Formula: C30H40O13
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.25
• IUPAC Name: (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate
• SMILES: C=C1C(OC(C)=O)C(OC(C)=O)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(O)C(OC(C)=O)C2C1OC(C)=O
• InChI: InChI=1S/C30H40O13/c1-14-11-12-28(8,9)26(37)24(41-18(5)33)23(40-17(4)32)15(2)22(39-16(3)31)21-27(42-19(6)34)29(10,38)13-30(21,25(14)36)43-20(7)35/h11-12,14,21-24,27,38H,2,13H2,1,3-10H3
• InChIKey: RLIACMHWGOIUBV-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 185.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate?

The IUPAC name of (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate (CID 133052545) is (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate.

What is the SMILES notation for (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate?

The canonical SMILES for (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate is C=C1C(OC(C)=O)C(OC(C)=O)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(O)C(OC(C)=O)C2C1OC(C)=O.

What is the InChIKey of (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate?

The InChIKey is RLIACMHWGOIUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O13/c1-14-11-12-28(8,9)26(37)24(41-18(5)33)23(40-17(4)32)15(2)22(39-16(3)31)21-27(42-19(6)34)29(10,38)13-30(21,25(14)36)43-20(7)35/h11-12,14,21-24,27,38H,2,13H2,1,3-10H3.

What are the key properties of (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate?

(1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate has a molecular weight of 608.64 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3a,10,11-tetraacetyloxy-2-hydroxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl) acetate is sourced from PubChem (CID 133052545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).