3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid

C26H36O7 — CID 51693428

IUPAC3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid
SMILESCOC(=O)c1c(C)cc2c(c(C)c1=O)O[C@@]1(C2)[C@@H](C)CC[C@H](C(C)(C)O)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C26H36O7/c1-14-12-17-13-26(33-22(17)16(3)21(29)20(14)23(30)32-7)15(2)8-9-18(24(4,5)31)25(26,6)11-10-19(27)28/h12,15,18,31H,8-11,13H2,1-7H3,(H,27,28)/t15-,18+,25+,26-/m0/s1
InChIKeyHQAWFRBIUSNFLA-OCMJZDHJSA-N
MW460.57 g/mol
LogP3.81
Rot. Bonds5

About 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid

3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid (PubChem CID 51693428) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid
PubChem CID51693428
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid
SMILESCOC(=O)c1c(C)cc2c(c(C)c1=O)O[C@@]1(C2)[C@@H](C)CC[C@H](C(C)(C)O)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C26H36O7/c1-14-12-17-13-26(33-22(17)16(3)21(29)20(14)23(30)32-7)15(2)8-9-18(24(4,5)31)25(26,6)11-10-19(27)28/h12,15,18,31H,8-11,13H2,1-7H3,(H,27,28)/t15-,18+,25+,26-/m0/s1
InChIKeyHQAWFRBIUSNFLA-OCMJZDHJSA-N
XLogP3.81
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid?
The IUPAC name of 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid (CID 51693428) is 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid?
The canonical SMILES for 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid is COC(=O)c1c(C)cc2c(c(C)c1=O)O[C@@]1(C2)[C@@H](C)CC[C@H](C(C)(C)O)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid?
The InChIKey is HQAWFRBIUSNFLA-OCMJZDHJSA-N. The full InChI is InChI=1S/C26H36O7/c1-14-12-17-13-26(33-22(17)16(3)21(29)20(14)23(30)32-7)15(2)8-9-18(24(4,5)31)25(26,6)11-10-19(27)28/h12,15,18,31H,8-11,13H2,1-7H3,(H,27,28)/t15-,18+,25+,26-/m0/s1.
What are the key properties of 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid?
3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid has a molecular weight of 460.57 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1'R,2S,3'S,6'S)-6'-(2-hydroxypropan-2-yl)-6-methoxycarbonyl-1',3',5,8-tetramethyl-7-oxospiro[3H-cyclohepta[b]furan-2,2'-cyclohexane]-1'-yl]propanoic acid is sourced from PubChem (CID 51693428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).