methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C31H38O7 — CID 10649687

IUPACmethyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H](C=O)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
InChIInChI=1S/C31H38O7/c1-19(33)37-26-12-13-27(38-20(2)34)24-17-21(7-10-23(24)26)8-11-25-22(18-32)9-14-28-30(25,3)15-6-16-31(28,4)29(35)36-5/h7,10,12-13,17-18,22,25,28H,6,8-9,11,14-16H2,1-5H3/t22-,25+,28-,30-,31+/m1/s1
InChIKeyYOXUJBLUDZPVHM-ZCKNXVKFSA-N
MW522.64 g/mol
LogP5.83
Rot. Bonds7

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

methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 10649687) has the molecular formula C31H38O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID10649687
Molecular FormulaC31H38O7
Molecular Weight522.64 g/mol
Exact Mass522.26
IUPAC Namemethyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H](C=O)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1
InChIInChI=1S/C31H38O7/c1-19(33)37-26-12-13-27(38-20(2)34)24-17-21(7-10-23(24)26)8-11-25-22(18-32)9-14-28-30(25,3)15-6-16-31(28,4)29(35)36-5/h7,10,12-13,17-18,22,25,28H,6,8-9,11,14-16H2,1-5H3/t22-,25+,28-,30-,31+/m1/s1
InChIKeyYOXUJBLUDZPVHM-ZCKNXVKFSA-N
XLogP5.83
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,2S,4aR,5S,8aR)-1-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-5-methoxycarbonyl-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylic acid
CID 10840118
methyl 5-[2-(furan-3-yl)ethyl]-6-(hydroxymethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 73197781
methyl (1R,4aR,5S,6R,8aS)-6-(acetyloxymethyl)-5-[2-(2-formylfuran-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 11875693
dimethyl (4R,4aR,6aS,11aR,11bR)-10-acetyloxy-4,6a,11b-trimethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-4,7-dicarboxylate
CID 71814738
methyl (1S,4aR,5S,8aR)-5-[2-[2-(acetyloxymethyl)furan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 7087947
methyl (1S,4aS,5S,8aR)-5-formyl-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 12967025
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-5-[2-(7-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 70149344
methyl (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134970540
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
methyl (1R,4aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 19505
methyl 5-(furan-3-ylmethyl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 163038545

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 10649687) is methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H](C=O)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1.
What is the InChIKey of methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is YOXUJBLUDZPVHM-ZCKNXVKFSA-N. The full InChI is InChI=1S/C31H38O7/c1-19(33)37-26-12-13-27(38-20(2)34)24-17-21(7-10-23(24)26)8-11-25-22(18-32)9-14-28-30(25,3)15-6-16-31(28,4)29(35)36-5/h7,10,12-13,17-18,22,25,28H,6,8-9,11,14-16H2,1-5H3/t22-,25+,28-,30-,31+/m1/s1.
What are the key properties of methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 522.64 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,5S,6S,8aR)-5-[2-(5,8-diacetyloxynaphthalen-2-yl)ethyl]-6-formyl-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10649687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).