methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

C28H31FNO7P — CID 146357057

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccc(F)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cc[pH]c3)C[C@]21C
InChIInChI=1S/C28H31FNO7P/c1-27-10-8-18-25(33)36-21(15-9-11-38-14-15)13-28(18,2)23(27)22(31)20(12-19(27)24(32)35-3)37-26(34)30-17-6-4-16(29)5-7-17/h4-7,9,11,14,18-21,23,38H,8,10,12-13H2,1-3H3,(H,30,34)/t18-,19-,20-,21-,23-,27-,28-/m0/s1
InChIKeyMQLQJXZFIKUSHL-XAGHGKQISA-N
MW543.53 g/mol
LogP5.26
Rot. Bonds4

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 146357057) has the molecular formula C28H31FNO7P and a molecular weight of 543.53 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID146357057
Molecular FormulaC28H31FNO7P
Molecular Weight543.53 g/mol
Exact Mass543.18
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccc(F)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cc[pH]c3)C[C@]21C
InChIInChI=1S/C28H31FNO7P/c1-27-10-8-18-25(33)36-21(15-9-11-38-14-15)13-28(18,2)23(27)22(31)20(12-19(27)24(32)35-3)37-26(34)30-17-6-4-16(29)5-7-17/h4-7,9,11,14,18-21,23,38H,8,10,12-13H2,1-3H3,(H,30,34)/t18-,19-,20-,21-,23-,27-,28-/m0/s1
InChIKeyMQLQJXZFIKUSHL-XAGHGKQISA-N
XLogP5.26
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 146357057) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccc(F)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cc[pH]c3)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is MQLQJXZFIKUSHL-XAGHGKQISA-N. The full InChI is InChI=1S/C28H31FNO7P/c1-27-10-8-18-25(33)36-21(15-9-11-38-14-15)13-28(18,2)23(27)22(31)20(12-19(27)24(32)35-3)37-26(34)30-17-6-4-16(29)5-7-17/h4-7,9,11,14,18-21,23,38H,8,10,12-13H2,1-3H3,(H,30,34)/t18-,19-,20-,21-,23-,27-,28-/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 543.53 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-[(4-fluorophenyl)carbamoyloxy]-6a,10b-dimethyl-4,10-dioxo-2-(1H-phosphol-3-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 146357057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).