[4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate

C34H41NO5 — CID 71615291

IUPAC[4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)C3CCCCC3)cc2)c[nH]c1=O
InChIInChI=1S/C34H41NO5/c1-4-8-26-27-17-20(2)11-16-25(27)21(3)18-28(26)31(36)30-32(37)29(19-35-33(30)38)22-12-14-24(15-13-22)40-34(39)23-9-6-5-7-10-23/h4,8,12-15,18-20,23,25-28H,5-7,9-11,16-17H2,1-3H3,(H2,35,37,38)/b8-4+/t20-,25+,26+,27-,28+/m0/s1
InChIKeyIIZASOALOYZMIG-XBCQLVFOSA-N
MW543.70 g/mol
LogP7.24
Rot. Bonds6

About [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate

[4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate (PubChem CID 71615291) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate
PubChem CID71615291
Molecular FormulaC34H41NO5
Molecular Weight543.70 g/mol
Exact Mass543.30
IUPAC Name[4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate
SMILESC/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)C3CCCCC3)cc2)c[nH]c1=O
InChIInChI=1S/C34H41NO5/c1-4-8-26-27-17-20(2)11-16-25(27)21(3)18-28(26)31(36)30-32(37)29(19-35-33(30)38)22-12-14-24(15-13-22)40-34(39)23-9-6-5-7-10-23/h4,8,12-15,18-20,23,25-28H,5-7,9-11,16-17H2,1-3H3,(H2,35,37,38)/b8-4+/t20-,25+,26+,27-,28+/m0/s1
InChIKeyIIZASOALOYZMIG-XBCQLVFOSA-N
XLogP7.24
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate (CID 71615291) is [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate is C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)c(-c2ccc(OC(=O)C3CCCCC3)cc2)c[nH]c1=O.
What is the InChIKey of [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate?
The InChIKey is IIZASOALOYZMIG-XBCQLVFOSA-N. The full InChI is InChI=1S/C34H41NO5/c1-4-8-26-27-17-20(2)11-16-25(27)21(3)18-28(26)31(36)30-32(37)29(19-35-33(30)38)22-12-14-24(15-13-22)40-34(39)23-9-6-5-7-10-23/h4,8,12-15,18-20,23,25-28H,5-7,9-11,16-17H2,1-3H3,(H2,35,37,38)/b8-4+/t20-,25+,26+,27-,28+/m0/s1.
What are the key properties of [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate?
[4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate has a molecular weight of 543.70 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-6-oxo-1H-pyridin-3-yl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 71615291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).