[(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate

C19H26O6 — CID 162861283

IUPAC[(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@@]2(O)[C@H](O)CC[C@H](C)[C@@]12C
InChIInChI=1S/C19H26O6/c1-10(8-20)17(22)25-16-15-11(2)9-24-13(15)7-19(23)14(21)6-5-12(3)18(16,19)4/h9,12,14,16,20-21,23H,1,5-8H2,2-4H3/t12-,14+,16+,18-,19+/m0/s1
InChIKeyFWGLIUXDRVSEAS-WLWWONNKSA-N
MW350.41 g/mol
LogP1.81
Rot. Bonds3

About [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate

[(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 162861283) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID162861283
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name[(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@@]2(O)[C@H](O)CC[C@H](C)[C@@]12C
InChIInChI=1S/C19H26O6/c1-10(8-20)17(22)25-16-15-11(2)9-24-13(15)7-19(23)14(21)6-5-12(3)18(16,19)4/h9,12,14,16,20-21,23H,1,5-8H2,2-4H3/t12-,14+,16+,18-,19+/m0/s1
InChIKeyFWGLIUXDRVSEAS-WLWWONNKSA-N
XLogP1.81
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate (CID 162861283) is [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@@]2(O)[C@H](O)CC[C@H](C)[C@@]12C.
What is the InChIKey of [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is FWGLIUXDRVSEAS-WLWWONNKSA-N. The full InChI is InChI=1S/C19H26O6/c1-10(8-20)17(22)25-16-15-11(2)9-24-13(15)7-19(23)14(21)6-5-12(3)18(16,19)4/h9,12,14,16,20-21,23H,1,5-8H2,2-4H3/t12-,14+,16+,18-,19+/m0/s1.
What are the key properties of [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate?
[(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 350.41 g/mol, XLogP of 1.81, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,5S,8R,8aS)-8,8a-dihydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 162861283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).