[(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate

C19H26O3 — CID 162876583

IUPAC[(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate
SMILESCC=CC(=O)O[C@@H]1CC[C@H]2Cc3occ(C)c3C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H26O3/c1-5-6-18(20)22-16-8-7-14-9-17-15(12(2)11-21-17)10-19(14,4)13(16)3/h5-6,11,13-14,16H,7-10H2,1-4H3/t13-,14-,16+,19+/m0/s1
InChIKeyHJDSLSHZAIXWMV-QRCPMIHRSA-N
MW302.41 g/mol
LogP4.23
Rot. Bonds2

About [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate

[(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate (PubChem CID 162876583) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate.

Molecular Properties

Compound Name[(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate
PubChem CID162876583
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name[(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate
SMILESCC=CC(=O)O[C@@H]1CC[C@H]2Cc3occ(C)c3C[C@]2(C)[C@H]1C
InChIInChI=1S/C19H26O3/c1-5-6-18(20)22-16-8-7-14-9-17-15(12(2)11-21-17)10-19(14,4)13(16)3/h5-6,11,13-14,16H,7-10H2,1-4H3/t13-,14-,16+,19+/m0/s1
InChIKeyHJDSLSHZAIXWMV-QRCPMIHRSA-N
XLogP4.23
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate?
The IUPAC name of [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate (CID 162876583) is [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate.
What is the SMILES notation for [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate?
The canonical SMILES for [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate is CC=CC(=O)O[C@@H]1CC[C@H]2Cc3occ(C)c3C[C@]2(C)[C@H]1C.
What is the InChIKey of [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate?
The InChIKey is HJDSLSHZAIXWMV-QRCPMIHRSA-N. The full InChI is InChI=1S/C19H26O3/c1-5-6-18(20)22-16-8-7-14-9-17-15(12(2)11-21-17)10-19(14,4)13(16)3/h5-6,11,13-14,16H,7-10H2,1-4H3/t13-,14-,16+,19+/m0/s1.
What are the key properties of [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate?
[(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate has a molecular weight of 302.41 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5R,6R,8aS)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl] but-2-enoate is sourced from PubChem (CID 162876583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).