[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate

C37H46O11 — CID 5321751

IUPAC[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C37H46O11/c1-20-27-18-37(35(7,8)43)19-29(44-22(3)38)21(2)32(37)33(46-24(5)40)34(47-25(6)41)36(27,9)30(45-23(4)39)17-28(20)48-31(42)16-15-26-13-11-10-12-14-26/h10-16,27-30,33-34,43H,1,17-19H2,2-9H3/b16-15+/t27-,28+,29+,30+,33-,34+,36+,37+/m1/s1
InChIKeyFGTMAWRUPJWDFN-NRHDFMLESA-N
MW666.76 g/mol
LogP4.80
Rot. Bonds8

About [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate

[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate (PubChem CID 5321751) has the molecular formula C37H46O11 and a molecular weight of 666.76 g/mol. Its IUPAC name is [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate
PubChem CID5321751
Molecular FormulaC37H46O11
Molecular Weight666.76 g/mol
Exact Mass666.30
IUPAC Name[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate
SMILESC=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C37H46O11/c1-20-27-18-37(35(7,8)43)19-29(44-22(3)38)21(2)32(37)33(46-24(5)40)34(47-25(6)41)36(27,9)30(45-23(4)39)17-28(20)48-31(42)16-15-26-13-11-10-12-14-26/h10-16,27-30,33-34,43H,1,17-19H2,2-9H3/b16-15+/t27-,28+,29+,30+,33-,34+,36+,37+/m1/s1
InChIKeyFGTMAWRUPJWDFN-NRHDFMLESA-N
XLogP4.80
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate (CID 5321751) is [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate is C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate?
The InChIKey is FGTMAWRUPJWDFN-NRHDFMLESA-N. The full InChI is InChI=1S/C37H46O11/c1-20-27-18-37(35(7,8)43)19-29(44-22(3)38)21(2)32(37)33(46-24(5)40)34(47-25(6)41)36(27,9)30(45-23(4)39)17-28(20)48-31(42)16-15-26-13-11-10-12-14-26/h10-16,27-30,33-34,43H,1,17-19H2,2-9H3/b16-15+/t27-,28+,29+,30+,33-,34+,36+,37+/m1/s1.
What are the key properties of [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate?
[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate has a molecular weight of 666.76 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,4,5,6-tetraacetyloxy-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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 5321751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).