methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate

C21H30O5 — CID 92973085

IUPACmethyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C3=CC(=O)[C@]4(C(C)C)O[C@@H]4[C@]3(O)CC[C@@H]12
InChIInChI=1S/C21H30O5/c1-12(2)21-15(22)11-14-18(3)8-6-9-19(4,17(23)25-5)13(18)7-10-20(14,24)16(21)26-21/h11-13,16,24H,6-10H2,1-5H3/t13-,16-,18+,19-,20+,21+/m1/s1
InChIKeyABKTWBMMVOBXFC-JNPGQTHHSA-N
MW362.47 g/mol
LogP2.80
Rot. Bonds2

About methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate

methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate (PubChem CID 92973085) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate
PubChem CID92973085
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namemethyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)C3=CC(=O)[C@]4(C(C)C)O[C@@H]4[C@]3(O)CC[C@@H]12
InChIInChI=1S/C21H30O5/c1-12(2)21-15(22)11-14-18(3)8-6-9-19(4,17(23)25-5)13(18)7-10-20(14,24)16(21)26-21/h11-13,16,24H,6-10H2,1-5H3/t13-,16-,18+,19-,20+,21+/m1/s1
InChIKeyABKTWBMMVOBXFC-JNPGQTHHSA-N
XLogP2.80
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate?
The IUPAC name of methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate (CID 92973085) is methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate.
What is the SMILES notation for methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate?
The canonical SMILES for methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)C3=CC(=O)[C@]4(C(C)C)O[C@@H]4[C@]3(O)CC[C@@H]12.
What is the InChIKey of methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate?
The InChIKey is ABKTWBMMVOBXFC-JNPGQTHHSA-N. The full InChI is InChI=1S/C21H30O5/c1-12(2)21-15(22)11-14-18(3)8-6-9-19(4,17(23)25-5)13(18)7-10-20(14,24)16(21)26-21/h11-13,16,24H,6-10H2,1-5H3/t13-,16-,18+,19-,20+,21+/m1/s1.
What are the key properties of methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate?
methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate has a molecular weight of 362.47 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate is sourced from PubChem (CID 92973085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).