methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate

C34H35NO6 — CID 86280554

IUPACmethyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate
SMILESC=C1CC[C@H]2[C@@](C)(Cc3c([nH]c4ccccc34)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H35NO6/c1-20-14-17-28-33(2,18-24-22-12-8-9-13-26(22)35-29(24)34(28,3)32(38)39-4)25(20)16-15-23-27(19-40-31(23)37)41-30(36)21-10-6-5-7-11-21/h5-13,15,25,27-28,35H,1,14,16-19H2,2-4H3/b23-15+/t25-,27-,28+,33+,34+/m1/s1
InChIKeyUZPUPSINROTBSE-UDUAXWAMSA-N
MW553.66 g/mol
LogP5.84
Rot. Bonds5

About methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate

methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate (PubChem CID 86280554) has the molecular formula C34H35NO6 and a molecular weight of 553.66 g/mol. Its IUPAC name is methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate
PubChem CID86280554
Molecular FormulaC34H35NO6
Molecular Weight553.66 g/mol
Exact Mass553.25
IUPAC Namemethyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate
SMILESC=C1CC[C@H]2[C@@](C)(Cc3c([nH]c4ccccc34)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C34H35NO6/c1-20-14-17-28-33(2,18-24-22-12-8-9-13-26(22)35-29(24)34(28,3)32(38)39-4)25(20)16-15-23-27(19-40-31(23)37)41-30(36)21-10-6-5-7-11-21/h5-13,15,25,27-28,35H,1,14,16-19H2,2-4H3/b23-15+/t25-,27-,28+,33+,34+/m1/s1
InChIKeyUZPUPSINROTBSE-UDUAXWAMSA-N
XLogP5.84
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate with MolForge

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Related Compounds

methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-hydroxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate
CID 86280552
[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] benzoate
CID 71625905
[(4Z)-4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 10271833
[(4E)-4-[2-[(1S,5R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] propanoate
CID 59876534
[(4Z)-4-[2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-phenylprop-2-enoate
CID 10299490
[(3S,4E)-4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-oxooxolan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 46906634
[(4E)-4-[2-[3-(2-bromophenyl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethylidene]-5-oxooxolan-3-yl] acetate
CID 54613248
(1S,2R,4aS,5R,8aS)-2-acetyloxy-5-[(2E)-2-[(4S)-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 71624253
[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 57395002
(3E,4R)-3-[2-[(4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 91938222
(3Z,4S)-3-[2-[(1S,4aR,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 11870303
(3Z,4R)-3-[2-[(1R,4aR,5R,6S,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
CID 99719589

Frequently Asked Questions

What is the IUPAC name of methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate?
The IUPAC name of methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate (CID 86280554) is methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate.
What is the SMILES notation for methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate?
The canonical SMILES for methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate is C=C1CC[C@H]2[C@@](C)(Cc3c([nH]c4ccccc34)[C@@]2(C)C(=O)OC)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate?
The InChIKey is UZPUPSINROTBSE-UDUAXWAMSA-N. The full InChI is InChI=1S/C34H35NO6/c1-20-14-17-28-33(2,18-24-22-12-8-9-13-26(22)35-29(24)34(28,3)32(38)39-4)25(20)16-15-23-27(19-40-31(23)37)41-30(36)21-10-6-5-7-11-21/h5-13,15,25,27-28,35H,1,14,16-19H2,2-4H3/b23-15+/t25-,27-,28+,33+,34+/m1/s1.
What are the key properties of methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate?
methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,6aS,10R,10aS)-10-[(2E)-2-[(4S)-4-benzoyloxy-2-oxooxolan-3-ylidene]ethyl]-6,10a-dimethyl-9-methylidene-5,6a,7,8,10,11-hexahydrobenzo[b]carbazole-6-carboxylate is sourced from PubChem (CID 86280554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).