[(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate

C36H52O5 — CID 142112452

IUPAC[(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate
SMILESCC1C=CC2=CCCCC2C1CCCCC(O)CC(=O)OC1CC(=O)O[C@H](CCC2C(C)C=CC3=CCCCC32)C1
InChIInChI=1S/C36H52O5/c1-24-15-17-26-9-3-6-13-33(26)31(24)12-8-5-11-28(37)21-35(38)41-30-22-29(40-36(39)23-30)19-20-32-25(2)16-18-27-10-4-7-14-34(27)32/h9-10,15-18,24-25,28-34,37H,3-8,11-14,19-23H2,1-2H3/t24?,25?,28?,29-,30?,31?,32?,33?,34?/m1/s1
InChIKeyPIBWOXRHOIRQBY-GAKXCMIPSA-N
MW564.81 g/mol
LogP7.79
Rot. Bonds11

About [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate

[(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate (PubChem CID 142112452) has the molecular formula C36H52O5 and a molecular weight of 564.81 g/mol. Its IUPAC name is [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate.

Molecular Properties

Compound Name[(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate
PubChem CID142112452
Molecular FormulaC36H52O5
Molecular Weight564.81 g/mol
Exact Mass564.38
IUPAC Name[(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate
SMILESCC1C=CC2=CCCCC2C1CCCCC(O)CC(=O)OC1CC(=O)O[C@H](CCC2C(C)C=CC3=CCCCC32)C1
InChIInChI=1S/C36H52O5/c1-24-15-17-26-9-3-6-13-33(26)31(24)12-8-5-11-28(37)21-35(38)41-30-22-29(40-36(39)23-30)19-20-32-25(2)16-18-27-10-4-7-14-34(27)32/h9-10,15-18,24-25,28-34,37H,3-8,11-14,19-23H2,1-2H3/t24?,25?,28?,29-,30?,31?,32?,33?,34?/m1/s1
InChIKeyPIBWOXRHOIRQBY-GAKXCMIPSA-N
XLogP7.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate with MolForge

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Related Compounds

4-hydroxy-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
CID 12900517
1-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptan-3-ol
CID 143063809
butanoic acid;6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
CID 144557341
methyl 7-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate;propane-2,2-diol
CID 143206822
ethene;8-[(1S)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]octanoic acid
CID 143206823
(4R,6R)-6-[2-[(1S,2S,6R,8aR)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one;hydrogen peroxide
CID 142984942
(4R,6R)-6-[3-[(1S,2S,6S,8aR)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propyl]-4-hydroxyoxan-2-one
CID 142008647
[(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate
CID 118138033
[8-[2-[4-[18-(dithiolan-3-yl)-14-oxooctadecoxy]carbonyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
CID 159273072
[8-[2-(4-carbonochloridoyloxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 89399390
[(1S,7S,8S,8aR)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 163516921
4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid
CID 70372755

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate?
The IUPAC name of [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate (CID 142112452) is [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate.
What is the SMILES notation for [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate?
The canonical SMILES for [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate is CC1C=CC2=CCCCC2C1CCCCC(O)CC(=O)OC1CC(=O)O[C@H](CCC2C(C)C=CC3=CCCCC32)C1.
What is the InChIKey of [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate?
The InChIKey is PIBWOXRHOIRQBY-GAKXCMIPSA-N. The full InChI is InChI=1S/C36H52O5/c1-24-15-17-26-9-3-6-13-33(26)31(24)12-8-5-11-28(37)21-35(38)41-30-22-29(40-36(39)23-30)19-20-32-25(2)16-18-27-10-4-7-14-34(27)32/h9-10,15-18,24-25,28-34,37H,3-8,11-14,19-23H2,1-2H3/t24?,25?,28?,29-,30?,31?,32?,33?,34?/m1/s1.
What are the key properties of [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate?
[(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate has a molecular weight of 564.81 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-6-oxooxan-4-yl] 3-hydroxy-7-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoate is sourced from PubChem (CID 142112452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).