(4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

C28H35NO5 — CID 163068778

IUPAC(4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1=O
InChIInChI=1S/C28H35NO5/c1-18-11-14-28(3)22(26(33)34)5-4-6-23(28)27(18,2)15-12-20-17-24(31)29(25(20)32)16-13-19-7-9-21(30)10-8-19/h5,7-10,17-18,23,30H,4,6,11-16H2,1-3H3,(H,33,34)/t18-,23-,27+,28+/m1/s1
InChIKeyRKPIZVKHHGLWAO-UGSMBUAFSA-N
MW465.59 g/mol
LogP4.87
Rot. Bonds7

About (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

(4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 163068778) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID163068778
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Name(4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1=O
InChIInChI=1S/C28H35NO5/c1-18-11-14-28(3)22(26(33)34)5-4-6-23(28)27(18,2)15-12-20-17-24(31)29(25(20)32)16-13-19-7-9-21(30)10-8-19/h5,7-10,17-18,23,30H,4,6,11-16H2,1-3H3,(H,33,34)/t18-,23-,27+,28+/m1/s1
InChIKeyRKPIZVKHHGLWAO-UGSMBUAFSA-N
XLogP4.87
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 163068778) is (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is C[C@@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)N(CCc2ccc(O)cc2)C1=O.
What is the InChIKey of (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is RKPIZVKHHGLWAO-UGSMBUAFSA-N. The full InChI is InChI=1S/C28H35NO5/c1-18-11-14-28(3)22(26(33)34)5-4-6-23(28)27(18,2)15-12-20-17-24(31)29(25(20)32)16-13-19-7-9-21(30)10-8-19/h5,7-10,17-18,23,30H,4,6,11-16H2,1-3H3,(H,33,34)/t18-,23-,27+,28+/m1/s1.
What are the key properties of (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
(4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 465.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6R,8aR)-5-[2-[1-[2-(4-hydroxyphenyl)ethyl]-2,5-dioxopyrrol-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 163068778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).