3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid

C30H42O5 — CID 155569284

IUPAC3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid
SMILESCC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=CC[C@H]5C(C)(C)OC[C@@]5(CCC(=O)O)C4=CC[C@]23C)OC1=O
InChIInChI=1S/C30H42O5/c1-18-7-9-23(35-26(18)33)19(2)20-11-14-29(6)21-8-10-24-27(3,4)34-17-30(24,16-13-25(31)32)22(21)12-15-28(20,29)5/h7-8,12,19-20,23-24H,9-11,13-17H2,1-6H3,(H,31,32)/t19-,20+,23-,24-,28+,29-,30-/m0/s1
InChIKeyOLRWOTIWMKIJCV-QANKQHHUSA-N
MW482.66 g/mol
LogP6.24
Rot. Bonds5

About 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid

3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid (PubChem CID 155569284) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid
PubChem CID155569284
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Name3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid
SMILESCC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=CC[C@H]5C(C)(C)OC[C@@]5(CCC(=O)O)C4=CC[C@]23C)OC1=O
InChIInChI=1S/C30H42O5/c1-18-7-9-23(35-26(18)33)19(2)20-11-14-29(6)21-8-10-24-27(3,4)34-17-30(24,16-13-25(31)32)22(21)12-15-28(20,29)5/h7-8,12,19-20,23-24H,9-11,13-17H2,1-6H3,(H,31,32)/t19-,20+,23-,24-,28+,29-,30-/m0/s1
InChIKeyOLRWOTIWMKIJCV-QANKQHHUSA-N
XLogP6.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid?
The IUPAC name of 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid (CID 155569284) is 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid.
What is the SMILES notation for 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid?
The canonical SMILES for 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid is CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=CC[C@H]5C(C)(C)OC[C@@]5(CCC(=O)O)C4=CC[C@]23C)OC1=O.
What is the InChIKey of 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid?
The InChIKey is OLRWOTIWMKIJCV-QANKQHHUSA-N. The full InChI is InChI=1S/C30H42O5/c1-18-7-9-23(35-26(18)33)19(2)20-11-14-29(6)21-8-10-24-27(3,4)34-17-30(24,16-13-25(31)32)22(21)12-15-28(20,29)5/h7-8,12,19-20,23-24H,9-11,13-17H2,1-6H3,(H,31,32)/t19-,20+,23-,24-,28+,29-,30-/m0/s1.
What are the key properties of 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid?
3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid has a molecular weight of 482.66 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,5aR,6R,8aR,10aR)-1,1,5a,8a-tetramethyl-6-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,7,8,10,10a-hexahydro-3H-indeno[5,4-e][2]benzofuran-3a-yl]propanoic acid is sourced from PubChem (CID 155569284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).