3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C30H46O5 — CID 25180770

IUPAC3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCC1=CC[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC4)OC1=O
InChIInChI=1S/C30H46O5/c1-18-8-10-23(35-26(18)33)19(2)20-12-16-30(7)22-9-11-24(27(3,4)34)28(5,15-14-25(31)32)21(22)13-17-29(20,30)6/h8,19-20,23-24,34H,9-17H2,1-7H3,(H,31,32)/t19-,20+,23+,24-,28+,29+,30-/m0/s1
InChIKeyLMDWUSSCAMEIBX-QSXIDIMJSA-N
MW486.69 g/mol
LogP6.45
Rot. Bonds6

About 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 25180770) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID25180770
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCC1=CC[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC4)OC1=O
InChIInChI=1S/C30H46O5/c1-18-8-10-23(35-26(18)33)19(2)20-12-16-30(7)22-9-11-24(27(3,4)34)28(5,15-14-25(31)32)21(22)13-17-29(20,30)6/h8,19-20,23-24,34H,9-17H2,1-7H3,(H,31,32)/t19-,20+,23+,24-,28+,29+,30-/m0/s1
InChIKeyLMDWUSSCAMEIBX-QSXIDIMJSA-N
XLogP6.45
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 25180770) is 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is CC1=CC[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(CC[C@]23C)[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC4)OC1=O.
What is the InChIKey of 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is LMDWUSSCAMEIBX-QSXIDIMJSA-N. The full InChI is InChI=1S/C30H46O5/c1-18-8-10-23(35-26(18)33)19(2)20-12-16-30(7)22-9-11-24(27(3,4)34)28(5,15-14-25(31)32)21(22)13-17-29(20,30)6/h8,19-20,23-24,34H,9-17H2,1-7H3,(H,31,32)/t19-,20+,23+,24-,28+,29+,30-/m0/s1.
What are the key properties of 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 486.69 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,3aR,6S,7R,9bR)-7-(2-hydroxypropan-2-yl)-3a,6,9b-trimethyl-3-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,5,7,8,9-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 25180770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).