3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C30H44O4 — CID 10928778

IUPAC3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)C[C@@H]4C[C@@H](C)C(=O)O4)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H44O4/c1-18(2)23-9-8-22-24(28(23,5)13-12-26(31)32)10-15-30(7)25(22)11-14-29(30,6)20(4)17-21-16-19(3)27(33)34-21/h8-9,19-21,23-24H,1,10-17H2,2-7H3,(H,31,32)/t19-,20-,21+,23+,24-,28+,29+,30-/m1/s1
InChIKeyDETZLZBJHDSRCR-QXPHUOPYSA-N
MW468.68 g/mol
LogP7.11
Rot. Bonds7

About 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 10928778) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID10928778
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)C[C@@H]4C[C@@H](C)C(=O)O4)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H44O4/c1-18(2)23-9-8-22-24(28(23,5)13-12-26(31)32)10-15-30(7)25(22)11-14-29(30,6)20(4)17-21-16-19(3)27(33)34-21/h8-9,19-21,23-24H,1,10-17H2,2-7H3,(H,31,32)/t19-,20-,21+,23+,24-,28+,29+,30-/m1/s1
InChIKeyDETZLZBJHDSRCR-QXPHUOPYSA-N
XLogP7.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 10928778) is 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is C=C(C)[C@@H]1C=CC2=C3CC[C@@](C)([C@H](C)C[C@@H]4C[C@@H](C)C(=O)O4)[C@]3(C)CC[C@H]2[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is DETZLZBJHDSRCR-QXPHUOPYSA-N. The full InChI is InChI=1S/C30H44O4/c1-18(2)23-9-8-22-24(28(23,5)13-12-26(31)32)10-15-30(7)25(22)11-14-29(30,6)20(4)17-21-16-19(3)27(33)34-21/h8-9,19-21,23-24H,1,10-17H2,2-7H3,(H,31,32)/t19-,20-,21+,23+,24-,28+,29+,30-/m1/s1.
What are the key properties of 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 468.68 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aS,5aS,6R,7S)-3,3a,6-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,4,5,5a,7-hexahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 10928778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).