methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate

C21H28O3 — CID 134841103

IUPACmethyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(C)C=C[C@H]2C1CC[C@@H]1C2C=C[C@H]2CCCC(=O)[C@@H]12
InChIInChI=1S/C21H28O3/c1-12-6-8-14-15-9-7-13-4-3-5-18(22)20(13)17(15)11-10-16(14)19(12)21(23)24-2/h6-9,12-17,19-20H,3-5,10-11H2,1-2H3/t12?,13-,14-,15?,16?,17-,19-,20-/m1/s1
InChIKeyVHDPUHWHCKLQMW-BZYXFZLQSA-N
MW328.45 g/mol
LogP3.80
Rot. Bonds1

About methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate

methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate (PubChem CID 134841103) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate
PubChem CID134841103
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(C)C=C[C@H]2C1CC[C@@H]1C2C=C[C@H]2CCCC(=O)[C@@H]12
InChIInChI=1S/C21H28O3/c1-12-6-8-14-15-9-7-13-4-3-5-18(22)20(13)17(15)11-10-16(14)19(12)21(23)24-2/h6-9,12-17,19-20H,3-5,10-11H2,1-2H3/t12?,13-,14-,15?,16?,17-,19-,20-/m1/s1
InChIKeyVHDPUHWHCKLQMW-BZYXFZLQSA-N
XLogP3.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate (CID 134841103) is methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate is COC(=O)[C@@H]1C(C)C=C[C@H]2C1CC[C@@H]1C2C=C[C@H]2CCCC(=O)[C@@H]12.
What is the InChIKey of methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate?
The InChIKey is VHDPUHWHCKLQMW-BZYXFZLQSA-N. The full InChI is InChI=1S/C21H28O3/c1-12-6-8-14-15-9-7-13-4-3-5-18(22)20(13)17(15)11-10-16(14)19(12)21(23)24-2/h6-9,12-17,19-20H,3-5,10-11H2,1-2H3/t12?,13-,14-,15?,16?,17-,19-,20-/m1/s1.
What are the key properties of methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate?
methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,6aR,10aR,10bR)-2-methyl-10-oxo-2,4a,4b,6a,7,8,9,10a,10b,11,12,12a-dodecahydro-1H-chrysene-1-carboxylate is sourced from PubChem (CID 134841103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).