3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C31H46O5 — CID 162983295

IUPAC3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]([C@H](CC(=O)C=C(C)C)C(=O)OC)CC[C@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C31H46O5/c1-19(2)17-21(32)18-22(28(35)36-8)24-11-15-31(7)26-10-9-23(20(3)4)29(5,14-13-27(33)34)25(26)12-16-30(24,31)6/h10,17,22-25H,3,9,11-16,18H2,1-2,4-8H3,(H,33,34)/t22-,23-,24-,25-,29-,30-,31+/m0/s1
InChIKeyDAQCFFGRXTVWBG-MMOXWZNWSA-N
MW498.70 g/mol
LogP6.93
Rot. Bonds9

About 3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 162983295) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is 3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID162983295
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]([C@H](CC(=O)C=C(C)C)C(=O)OC)CC[C@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C31H46O5/c1-19(2)17-21(32)18-22(28(35)36-8)24-11-15-31(7)26-10-9-23(20(3)4)29(5,14-13-27(33)34)25(26)12-16-30(24,31)6/h10,17,22-25H,3,9,11-16,18H2,1-2,4-8H3,(H,33,34)/t22-,23-,24-,25-,29-,30-,31+/m0/s1
InChIKeyDAQCFFGRXTVWBG-MMOXWZNWSA-N
XLogP6.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 162983295) is 3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is C=C(C)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]([C@H](CC(=O)C=C(C)C)C(=O)OC)CC[C@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is DAQCFFGRXTVWBG-MMOXWZNWSA-N. The full InChI is InChI=1S/C31H46O5/c1-19(2)17-21(32)18-22(28(35)36-8)24-11-15-31(7)26-10-9-23(20(3)4)29(5,14-13-27(33)34)25(26)12-16-30(24,31)6/h10,17,22-25H,3,9,11-16,18H2,1-2,4-8H3,(H,33,34)/t22-,23-,24-,25-,29-,30-,31+/m0/s1.
What are the key properties of 3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 498.70 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aS,5aR,6S,7S,9bS)-3-[(2S)-1-methoxy-6-methyl-1,4-dioxohept-5-en-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 162983295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).