(4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

C23H34O3 — CID 54570508

IUPAC(4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCCOc1ccc(OC(=O)[C@@H]2CC[C@@H]3CC(CCC)CCC3C2)cc1
InChIInChI=1S/C23H34O3/c1-3-5-17-6-7-19-16-20(9-8-18(19)15-17)23(24)26-22-12-10-21(11-13-22)25-14-4-2/h10-13,17-20H,3-9,14-16H2,1-2H3/t17?,18-,19?,20-/m1/s1
InChIKeyZWXKUKLOVNSBRW-CQJJOKNBSA-N
MW358.52 g/mol
LogP6.01
Rot. Bonds7

About (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate

(4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (PubChem CID 54570508) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
PubChem CID54570508
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
SMILESCCCOc1ccc(OC(=O)[C@@H]2CC[C@@H]3CC(CCC)CCC3C2)cc1
InChIInChI=1S/C23H34O3/c1-3-5-17-6-7-19-16-20(9-8-18(19)15-17)23(24)26-22-12-10-21(11-13-22)25-14-4-2/h10-13,17-20H,3-9,14-16H2,1-2H3/t17?,18-,19?,20-/m1/s1
InChIKeyZWXKUKLOVNSBRW-CQJJOKNBSA-N
XLogP6.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

(4-propoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57080681
(4-pentoxyphenyl) 6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57092047
(4-butylphenyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57220026
(4-methylphenyl) (2R,4aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54021161
[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]phenyl] 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 67967306
(4-cyanophenyl) (2R,4aR)-6-octyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 54002942
(4-butylphenyl) 6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57082705
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-acetyloxyphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23335039
(4-prop-2-enoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869594
(4-methoxyphenyl) 4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866991
[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl] 4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexane-1-carboxylate
CID 67967537

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The IUPAC name of (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate (CID 54570508) is (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate.
What is the SMILES notation for (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The canonical SMILES for (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is CCCOc1ccc(OC(=O)[C@@H]2CC[C@@H]3CC(CCC)CCC3C2)cc1.
What is the InChIKey of (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
The InChIKey is ZWXKUKLOVNSBRW-CQJJOKNBSA-N. The full InChI is InChI=1S/C23H34O3/c1-3-5-17-6-7-19-16-20(9-8-18(19)15-17)23(24)26-22-12-10-21(11-13-22)25-14-4-2/h10-13,17-20H,3-9,14-16H2,1-2H3/t17?,18-,19?,20-/m1/s1.
What are the key properties of (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate?
(4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate has a molecular weight of 358.52 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) (2R,4aR)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate is sourced from PubChem (CID 54570508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).