[(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate

C35H44O9 — CID 162904302

About [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate

[(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate (PubChem CID 162904302) has the molecular formula C35H44O9 and a molecular weight of 608.73 g/mol. Its IUPAC name is [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate
• PubChem CID: 162904302
• Molecular Formula: C35H44O9
• Molecular Weight: 608.73 g/mol
• Exact Mass: 608.30
• IUPAC Name: [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate
• SMILES: C=C1C2C[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@@H]1OC(=O)C=Cc1ccccc1
• InChI: InChI=1S/C35H44O9/c1-20-26-18-35(33(6,7)40)19-28(41-22(3)36)21(2)30(35)31(42-23(4)37)32(43-24(5)38)34(26,8)17-16-27(20)44-29(39)15-14-25-12-10-9-11-13-25/h9-15,26-28,31-32,40H,1,16-19H2,2-8H3/t26?,27-,28-,31+,32-,34+,35-/m0/s1
• InChIKey: ZKCFVSFRWFBJHA-RNQOLAKJSA-N
• XLogP: 5.26
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.73
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate?

The IUPAC name of [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate (CID 162904302) is [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate.

What is the SMILES notation for [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate?

The canonical SMILES for [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate is C=C1C2C[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@@H]1OC(=O)C=Cc1ccccc1.

What is the InChIKey of [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate?

The InChIKey is ZKCFVSFRWFBJHA-RNQOLAKJSA-N. The full InChI is InChI=1S/C35H44O9/c1-20-26-18-35(33(6,7)40)19-28(41-22(3)36)21(2)30(35)31(42-23(4)37)32(43-24(5)38)34(26,8)17-16-27(20)44-29(39)15-14-25-12-10-9-11-13-25/h9-15,26-28,31-32,40H,1,16-19H2,2-8H3/t26?,27-,28-,31+,32-,34+,35-/m0/s1.

What are the key properties of [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate?

[(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate has a molecular weight of 608.73 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R,5aR,8S,10aS)-2,4,5-triacetyloxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162904302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).