methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate

C21H28O5 — CID 155523182

IUPACmethyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)c1cc(C(C)C)c(O)c(O)c12
InChIInChI=1S/C21H28O5/c1-11(2)12-9-13-14(22)10-15-20(3,4)7-6-8-21(15,19(25)26-5)16(13)18(24)17(12)23/h9,11,15,23-24H,6-8,10H2,1-5H3/t15-,21+/m0/s1
InChIKeyPMVQDYBTFTZMHF-YCRPNKLZSA-N
MW360.45 g/mol
LogP4.04
Rot. Bonds2

About methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate

methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate (PubChem CID 155523182) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
PubChem CID155523182
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate
SMILESCOC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)c1cc(C(C)C)c(O)c(O)c12
InChIInChI=1S/C21H28O5/c1-11(2)12-9-13-14(22)10-15-20(3,4)7-6-8-21(15,19(25)26-5)16(13)18(24)17(12)23/h9,11,15,23-24H,6-8,10H2,1-5H3/t15-,21+/m0/s1
InChIKeyPMVQDYBTFTZMHF-YCRPNKLZSA-N
XLogP4.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
The IUPAC name of methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate (CID 155523182) is methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate.
What is the SMILES notation for methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
The canonical SMILES for methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate is COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)c1cc(C(C)C)c(O)c(O)c12.
What is the InChIKey of methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
The InChIKey is PMVQDYBTFTZMHF-YCRPNKLZSA-N. The full InChI is InChI=1S/C21H28O5/c1-11(2)12-9-13-14(22)10-15-20(3,4)7-6-8-21(15,19(25)26-5)16(13)18(24)17(12)23/h9,11,15,23-24H,6-8,10H2,1-5H3/t15-,21+/m0/s1.
What are the key properties of methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate?
methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,10aS)-5,6-dihydroxy-1,1-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-4a-carboxylate is sourced from PubChem (CID 155523182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).