3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid

C26H40O7 — CID 132524229

IUPAC3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid
SMILESCOC(=O)[C@@H]1C(=O)C(C)=C2O[C@@]3(C[C@]2(C)[C@H]1C)[C@@H](C)CC[C@@H](C(C)(C)O)[C@]3(C)CCC(=O)O
InChIInChI=1S/C26H40O7/c1-14-9-10-17(23(4,5)31)25(7,12-11-18(27)28)26(14)13-24(6)16(3)19(22(30)32-8)20(29)15(2)21(24)33-26/h14,16-17,19,31H,9-13H2,1-8H3,(H,27,28)/t14-,16-,17-,19-,24+,25-,26-/m0/s1
InChIKeyDBVLHWIPFHLNFC-IGZQQFENSA-N
MW464.60 g/mol
LogP4.12
Rot. Bonds5

About 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid

3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid (PubChem CID 132524229) has the molecular formula C26H40O7 and a molecular weight of 464.60 g/mol. Its IUPAC name is 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid
PubChem CID132524229
Molecular FormulaC26H40O7
Molecular Weight464.60 g/mol
Exact Mass464.28
IUPAC Name3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid
SMILESCOC(=O)[C@@H]1C(=O)C(C)=C2O[C@@]3(C[C@]2(C)[C@H]1C)[C@@H](C)CC[C@@H](C(C)(C)O)[C@]3(C)CCC(=O)O
InChIInChI=1S/C26H40O7/c1-14-9-10-17(23(4,5)31)25(7,12-11-18(27)28)26(14)13-24(6)16(3)19(22(30)32-8)20(29)15(2)21(24)33-26/h14,16-17,19,31H,9-13H2,1-8H3,(H,27,28)/t14-,16-,17-,19-,24+,25-,26-/m0/s1
InChIKeyDBVLHWIPFHLNFC-IGZQQFENSA-N
XLogP4.12
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid?
The IUPAC name of 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid (CID 132524229) is 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid?
The canonical SMILES for 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid is COC(=O)[C@@H]1C(=O)C(C)=C2O[C@@]3(C[C@]2(C)[C@H]1C)[C@@H](C)CC[C@@H](C(C)(C)O)[C@]3(C)CCC(=O)O.
What is the InChIKey of 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid?
The InChIKey is DBVLHWIPFHLNFC-IGZQQFENSA-N. The full InChI is InChI=1S/C26H40O7/c1-14-9-10-17(23(4,5)31)25(7,12-11-18(27)28)26(14)13-24(6)16(3)19(22(30)32-8)20(29)15(2)21(24)33-26/h14,16-17,19,31H,9-13H2,1-8H3,(H,27,28)/t14-,16-,17-,19-,24+,25-,26-/m0/s1.
What are the key properties of 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid?
3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid has a molecular weight of 464.60 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1'S,2S,3'S,3aR,4S,5S,6'R)-6'-(2-hydroxypropan-2-yl)-5-methoxycarbonyl-1',3',3a,4,7-pentamethyl-6-oxospiro[4,5-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1'-yl]propanoic acid is sourced from PubChem (CID 132524229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).