4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate

C49H86O6 — CID 162844409

IUPAC4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CC[C@@]1(C)[C@H](COC(=O)CCC(=O)OC)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C49H86O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-46(51)54-39-36-41(2)34-37-49(5)43(40-55-47(52)33-32-45(50)53-6)35-38-48(4)42(3)29-28-30-44(48)49/h29,36,43-44H,7-28,30-35,37-40H2,1-6H3/b41-36+/t43-,44-,48-,49-/m0/s1
InChIKeyRGHPNSXNJSQZEL-TUXOKMGSSA-N
MW771.22 g/mol
LogP14.13
Rot. Bonds32

About 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate

4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate (PubChem CID 162844409) has the molecular formula C49H86O6 and a molecular weight of 771.22 g/mol. Its IUPAC name is 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
PubChem CID162844409
Molecular FormulaC49H86O6
Molecular Weight771.22 g/mol
Exact Mass770.64
IUPAC Name4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CC[C@@]1(C)[C@H](COC(=O)CCC(=O)OC)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C49H86O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-46(51)54-39-36-41(2)34-37-49(5)43(40-55-47(52)33-32-45(50)53-6)35-38-48(4)42(3)29-28-30-44(48)49/h29,36,43-44H,7-28,30-35,37-40H2,1-6H3/b41-36+/t43-,44-,48-,49-/m0/s1
InChIKeyRGHPNSXNJSQZEL-TUXOKMGSSA-N
XLogP14.13
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.22
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate with MolForge

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Related Compounds

4-O-[[1-[5-[4-[[1-(5-hydroxy-3-methylpent-3-enyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-4-oxobutanoyl]oxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
CID 162902899
[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate
CID 162900343
[5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enyl] acetate
CID 162973915
(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 162975926
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
spiro[5.5]undecan-5-ylmethyl octadecanoate
CID 22759869
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
CID 38355689
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258

Frequently Asked Questions

What is the IUPAC name of 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate (CID 162844409) is 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CC[C@@]1(C)[C@H](COC(=O)CCC(=O)OC)CC[C@@]2(C)C(C)=CCC[C@H]12.
What is the InChIKey of 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?
The InChIKey is RGHPNSXNJSQZEL-TUXOKMGSSA-N. The full InChI is InChI=1S/C49H86O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-46(51)54-39-36-41(2)34-37-49(5)43(40-55-47(52)33-32-45(50)53-6)35-38-48(4)42(3)29-28-30-44(48)49/h29,36,43-44H,7-28,30-35,37-40H2,1-6H3/b41-36+/t43-,44-,48-,49-/m0/s1.
What are the key properties of 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate?
4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate has a molecular weight of 771.22 g/mol, XLogP of 14.13, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[(1R,2R,4aR,8aR)-1,4a,5-trimethyl-1-[(E)-3-methyl-5-tetracosanoyloxypent-3-enyl]-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate is sourced from PubChem (CID 162844409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).