methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate

C24H28O8 — CID 167066251

IUPACmethyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)C1C(O)[C@@]2(O)c3c(OC)cc(OCCCCO)cc3OC2[C@@H]1c1ccccc1
InChIInChI=1S/C24H28O8/c1-29-16-12-15(31-11-7-6-10-25)13-17-20(16)24(28)21(26)19(23(27)30-2)18(22(24)32-17)14-8-4-3-5-9-14/h3-5,8-9,12-13,18-19,21-22,25-26,28H,6-7,10-11H2,1-2H3/t18-,19?,21?,22?,24+/m1/s1
InChIKeyWTVRZUSDOOATPQ-NOTWLFEUSA-N
MW444.48 g/mol
LogP1.74
Rot. Bonds8

About methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate

methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate (PubChem CID 167066251) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID167066251
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Namemethyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate
SMILESCOC(=O)C1C(O)[C@@]2(O)c3c(OC)cc(OCCCCO)cc3OC2[C@@H]1c1ccccc1
InChIInChI=1S/C24H28O8/c1-29-16-12-15(31-11-7-6-10-25)13-17-20(16)24(28)21(26)19(23(27)30-2)18(22(24)32-17)14-8-4-3-5-9-14/h3-5,8-9,12-13,18-19,21-22,25-26,28H,6-7,10-11H2,1-2H3/t18-,19?,21?,22?,24+/m1/s1
InChIKeyWTVRZUSDOOATPQ-NOTWLFEUSA-N
XLogP1.74
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate?
The IUPAC name of methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate (CID 167066251) is methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate.
What is the SMILES notation for methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate?
The canonical SMILES for methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate is COC(=O)C1C(O)[C@@]2(O)c3c(OC)cc(OCCCCO)cc3OC2[C@@H]1c1ccccc1.
What is the InChIKey of methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate?
The InChIKey is WTVRZUSDOOATPQ-NOTWLFEUSA-N. The full InChI is InChI=1S/C24H28O8/c1-29-16-12-15(31-11-7-6-10-25)13-17-20(16)24(28)21(26)19(23(27)30-2)18(22(24)32-17)14-8-4-3-5-9-14/h3-5,8-9,12-13,18-19,21-22,25-26,28H,6-7,10-11H2,1-2H3/t18-,19?,21?,22?,24+/m1/s1.
What are the key properties of methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate?
methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8bS)-1,8b-dihydroxy-6-(4-hydroxybutoxy)-8-methoxy-3-phenyl-1,2,3,3a-tetrahydrocyclopenta[b][1]benzofuran-2-carboxylate is sourced from PubChem (CID 167066251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).