methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C25H36O6 — CID 7466446

IUPACmethyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@H]1[C@](C)(C(=O)OC)CCC[C@]21C
InChIInChI=1S/C25H36O6/c1-8-23(4)13-10-17-20(21(23)31-16(3)27)18(30-15(2)26)14-19-24(17,5)11-9-12-25(19,6)22(28)29-7/h8,18-19,21H,1,9-14H2,2-7H3/t18-,19-,21-,23+,24-,25-/m1/s1
InChIKeyPTPSBTFGOXVADZ-CCGKQAKGSA-N
MW432.56 g/mol
LogP4.52
Rot. Bonds4

About methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 7466446) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID7466446
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Namemethyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESC=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@H]1[C@](C)(C(=O)OC)CCC[C@]21C
InChIInChI=1S/C25H36O6/c1-8-23(4)13-10-17-20(21(23)31-16(3)27)18(30-15(2)26)14-19-24(17,5)11-9-12-25(19,6)22(28)29-7/h8,18-19,21H,1,9-14H2,2-7H3/t18-,19-,21-,23+,24-,25-/m1/s1
InChIKeyPTPSBTFGOXVADZ-CCGKQAKGSA-N
XLogP4.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 7466446) is methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is C=C[C@@]1(C)CCC2=C([C@H]1OC(C)=O)[C@H](OC(C)=O)C[C@H]1[C@](C)(C(=O)OC)CCC[C@]21C.
What is the InChIKey of methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is PTPSBTFGOXVADZ-CCGKQAKGSA-N. The full InChI is InChI=1S/C25H36O6/c1-8-23(4)13-10-17-20(21(23)31-16(3)27)18(30-15(2)26)14-19-24(17,5)11-9-12-25(19,6)22(28)29-7/h8,18-19,21H,1,9-14H2,2-7H3/t18-,19-,21-,23+,24-,25-/m1/s1.
What are the key properties of methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,7R,8S,9R,10aR)-8,9-diacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 7466446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).