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

C26H34O6 — CID 71814738

IUPACdimethyl (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
SMILESCOC(=O)c1ccc(OC(C)=O)c2c1[C@@]1(C)CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OC)[C@H]1C2
InChIInChI=1S/C26H34O6/c1-15(27)32-18-9-8-16(22(28)30-5)21-17(18)14-20-24(2)11-7-12-26(4,23(29)31-6)19(24)10-13-25(20,21)3/h8-9,19-20H,7,10-14H2,1-6H3/t19-,20-,24+,25+,26-/m1/s1
InChIKeyQVKZJVHEQZYBQL-HUQAVDGPSA-N
MW442.55 g/mol
LogP4.61
Rot. Bonds3

About 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

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 (PubChem CID 71814738) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID71814738
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Namedimethyl (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
SMILESCOC(=O)c1ccc(OC(C)=O)c2c1[C@@]1(C)CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OC)[C@H]1C2
InChIInChI=1S/C26H34O6/c1-15(27)32-18-9-8-16(22(28)30-5)21-17(18)14-20-24(2)11-7-12-26(4,23(29)31-6)19(24)10-13-25(20,21)3/h8-9,19-20H,7,10-14H2,1-6H3/t19-,20-,24+,25+,26-/m1/s1
InChIKeyQVKZJVHEQZYBQL-HUQAVDGPSA-N
XLogP4.61
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(6aR,11aR,11bS)-9,10-dimethoxy-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluoren-7-yl]ethanone
CID 59707436
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
(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 (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 22296184
methyl (1S,4R,5R,9R,10S,12S)-14,17-dimethoxy-5,9-dimethyl-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13,15,17,19-tetraene-5-carboxylate
CID 40914292
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
methyl 8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 162988544
methyl 5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 56664829
methyl (1S,4aR,8R,8aR)-8-(hydroxymethyl)-1,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10882216
methyl (1R,4aR,4bR,8aR,10aR)-8a-cyano-1,4a-dimethyl-7-oxo-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 11943872
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
methyl 12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
CID 72786668

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(OC(C)=O)c2c1[C@@]1(C)CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OC)[C@H]1C2.
What is the InChIKey of 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?
The InChIKey is QVKZJVHEQZYBQL-HUQAVDGPSA-N. The full InChI is InChI=1S/C26H34O6/c1-15(27)32-18-9-8-16(22(28)30-5)21-17(18)14-20-24(2)11-7-12-26(4,23(29)31-6)19(24)10-13-25(20,21)3/h8-9,19-20H,7,10-14H2,1-6H3/t19-,20-,24+,25+,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.55 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71814738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).