methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C31H38O6 — CID 11799745

IUPACmethyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
InChIInChI=1S/C31H38O6/c1-19-8-15-28-30(4,16-7-17-31(28,5)29(34)35-6)25(19)12-10-22-9-11-23-24(18-22)27(37-21(3)33)14-13-26(23)36-20(2)32/h9,11,13-14,18,25,28H,1,7-8,10,12,15-17H2,2-6H3/t25-,28+,30+,31-/m0/s1
InChIKeyQHOFXURIEDCCOX-YXWCJEOBSA-N
MW506.64 g/mol
LogP6.57
Rot. Bonds6

About methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11799745) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID11799745
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Namemethyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESC=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
InChIInChI=1S/C31H38O6/c1-19-8-15-28-30(4,16-7-17-31(28,5)29(34)35-6)25(19)12-10-22-9-11-23-24(18-22)27(37-21(3)33)14-13-26(23)36-20(2)32/h9,11,13-14,18,25,28H,1,7-8,10,12,15-17H2,2-6H3/t25-,28+,30+,31-/m0/s1
InChIKeyQHOFXURIEDCCOX-YXWCJEOBSA-N
XLogP6.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11799745) is methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1.
What is the InChIKey of methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is QHOFXURIEDCCOX-YXWCJEOBSA-N. The full InChI is InChI=1S/C31H38O6/c1-19-8-15-28-30(4,16-7-17-31(28,5)29(34)35-6)25(19)12-10-22-9-11-23-24(18-22)27(37-21(3)33)14-13-26(23)36-20(2)32/h9,11,13-14,18,25,28H,1,7-8,10,12,15-17H2,2-6H3/t25-,28+,30+,31-/m0/s1.
What are the key properties of methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 506.64 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11799745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).