[(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate

C24H30O5 — CID 42611884

IUPAC[(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate
SMILESCC1(C)CC[C@@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)[C@@H]3C(=C[C@H](O)[C@@H]12)CO[C@H]3O
InChIInChI=1S/C24H30O5/c1-23(2)12-11-18(29-19(26)10-9-15-7-5-4-6-8-15)24(3)20-16(14-28-22(20)27)13-17(25)21(23)24/h4-10,13,17-18,20-22,25,27H,11-12,14H2,1-3H3/b10-9+/t17-,18+,20+,21-,22+,24+/m0/s1
InChIKeyRPWLIMQSJINJKC-VPFXBPSMSA-N
MW398.50 g/mol
LogP3.32
Rot. Bonds3

About [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate

[(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate (PubChem CID 42611884) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate
PubChem CID42611884
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Name[(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate
SMILESCC1(C)CC[C@@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)[C@@H]3C(=C[C@H](O)[C@@H]12)CO[C@H]3O
InChIInChI=1S/C24H30O5/c1-23(2)12-11-18(29-19(26)10-9-15-7-5-4-6-8-15)24(3)20-16(14-28-22(20)27)13-17(25)21(23)24/h4-10,13,17-18,20-22,25,27H,11-12,14H2,1-3H3/b10-9+/t17-,18+,20+,21-,22+,24+/m0/s1
InChIKeyRPWLIMQSJINJKC-VPFXBPSMSA-N
XLogP3.32
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate (CID 42611884) is [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate is CC1(C)CC[C@@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)[C@@H]3C(=C[C@H](O)[C@@H]12)CO[C@H]3O.
What is the InChIKey of [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is RPWLIMQSJINJKC-VPFXBPSMSA-N. The full InChI is InChI=1S/C24H30O5/c1-23(2)12-11-18(29-19(26)10-9-15-7-5-4-6-8-15)24(3)20-16(14-28-22(20)27)13-17(25)21(23)24/h4-10,13,17-18,20-22,25,27H,11-12,14H2,1-3H3/b10-9+/t17-,18+,20+,21-,22+,24+/m0/s1.
What are the key properties of [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate?
[(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 398.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,5aS,9R,9aS,9bS)-1,5-dihydroxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-9-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 42611884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).