[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate

C32H46O14 — CID 5321724

About [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate

[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate (PubChem CID 5321724) has the molecular formula C32H46O14 and a molecular weight of 654.71 g/mol. Its IUPAC name is [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate
• PubChem CID: 5321724
• Molecular Formula: C32H46O14
• Molecular Weight: 654.71 g/mol
• Exact Mass: 654.29
• IUPAC Name: [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H46O14/c1-14-23(43-17(4)35)12-32(30(8,9)40)25(14)27(39)29(46-20(7)38)31(10)24(44-18(5)36)11-22(42-16(3)34)21(13-41-15(2)33)26(31)28(32)45-19(6)37/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27-,28+,29+,31-,32+/m1/s1
• InChIKey: DCSZTWVHEGOKTN-YKVHYYHUSA-N
• XLogP: 1.70
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.71
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate?

The IUPAC name of [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate (CID 5321724) is [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate.

What is the SMILES notation for [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate?

The canonical SMILES for [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate is CC(=O)OC[C@H]1[C@H]2[C@H](OC(C)=O)[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@@H](O)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate?

The InChIKey is DCSZTWVHEGOKTN-YKVHYYHUSA-N. The full InChI is InChI=1S/C32H46O14/c1-14-23(43-17(4)35)12-32(30(8,9)40)25(14)27(39)29(46-20(7)38)31(10)24(44-18(5)36)11-22(42-16(3)34)21(13-41-15(2)33)26(31)28(32)45-19(6)37/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27-,28+,29+,31-,32+/m1/s1.

What are the key properties of [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate?

[(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate has a molecular weight of 654.71 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-2,5,6,8,10-pentaacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-9-yl]methyl acetate is sourced from PubChem (CID 5321724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).