methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate

C26H27NO8S — CID 177088489

IUPACmethyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate
SMILESCC#Cc1occc1C1CC2C(CCC3(C)C(C(=O)OC)CC(OC(=O)CSC#N)C(=O)C23)C(=O)O1
InChIInChI=1S/C26H27NO8S/c1-4-5-18-15(7-9-33-18)19-10-16-14(24(30)35-19)6-8-26(2)17(25(31)32-3)11-20(23(29)22(16)26)34-21(28)12-36-13-27/h7,9,14,16-17,19-20,22H,6,8,10-12H2,1-3H3
InChIKeyKYEQXHSCEPXVLH-UHFFFAOYSA-N
MW513.57 g/mol
LogP3.18
Rot. Bonds5

About methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate

methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate (PubChem CID 177088489) has the molecular formula C26H27NO8S and a molecular weight of 513.57 g/mol. Its IUPAC name is methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate
PubChem CID177088489
Molecular FormulaC26H27NO8S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Namemethyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate
SMILESCC#Cc1occc1C1CC2C(CCC3(C)C(C(=O)OC)CC(OC(=O)CSC#N)C(=O)C23)C(=O)O1
InChIInChI=1S/C26H27NO8S/c1-4-5-18-15(7-9-33-18)19-10-16-14(24(30)35-19)6-8-26(2)17(25(31)32-3)11-20(23(29)22(16)26)34-21(28)12-36-13-27/h7,9,14,16-17,19-20,22H,6,8,10-12H2,1-3H3
InChIKeyKYEQXHSCEPXVLH-UHFFFAOYSA-N
XLogP3.18
TPSA132.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate with MolForge

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Related Compounds

Salvinorin A
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Salvinorin B
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12-epi-salvinorin A
CID 25242485
Salvinorin B Ethoxymethyl Ether
CID 24873526
Salvinorin B Methoxymethyl Ether
CID 44456192
RB-64
CID 73347341
Salvinorin A (Ester)
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Herkinorin
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2-thiosalvinorin B
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deoxy salvinorin A
CID 44415858
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-(ethoxymethoxy)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 56951181
(3S,4aR,6S,8R,8aR,10aR)-3-Furan-3-yl-6-methoxymethoxy-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthrene-8-carboxylic acid methyl ester
CID 11407876

Frequently Asked Questions

What is the IUPAC name of methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate (CID 177088489) is methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate is CC#Cc1occc1C1CC2C(CCC3(C)C(C(=O)OC)CC(OC(=O)CSC#N)C(=O)C23)C(=O)O1.
What is the InChIKey of methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate?
The InChIKey is KYEQXHSCEPXVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8S/c1-4-5-18-15(7-9-33-18)19-10-16-14(24(30)35-19)6-8-26(2)17(25(31)32-3)11-20(23(29)22(16)26)34-21(28)12-36-13-27/h7,9,14,16-17,19-20,22H,6,8,10-12H2,1-3H3.
What are the key properties of methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate?
methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6a-methyl-4,10-dioxo-2-(2-prop-1-ynylfuran-3-yl)-9-(2-thiocyanatoacetyl)oxy-1,2,4a,5,6,7,8,9,10a,10b-decahydrobenzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 177088489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).