methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate

C18H24O4 — CID 166983502

IUPACmethyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@]12O
InChIInChI=1S/C18H24O4/c1-16-8-4-9-17(2,15(20)22-3)18(16,21)10-7-12-5-6-13(19)11-14(12)16/h5-6,11,19,21H,4,7-10H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyCWLWETSJLPUUGX-KURKYZTESA-N
MW304.39 g/mol
LogP2.69
Rot. Bonds1

About methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 166983502) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID166983502
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namemethyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@]12O
InChIInChI=1S/C18H24O4/c1-16-8-4-9-17(2,15(20)22-3)18(16,21)10-7-12-5-6-13(19)11-14(12)16/h5-6,11,19,21H,4,7-10H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyCWLWETSJLPUUGX-KURKYZTESA-N
XLogP2.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate (CID 166983502) is methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@]12O.
What is the InChIKey of methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is CWLWETSJLPUUGX-KURKYZTESA-N. The full InChI is InChI=1S/C18H24O4/c1-16-8-4-9-17(2,15(20)22-3)18(16,21)10-7-12-5-6-13(19)11-14(12)16/h5-6,11,19,21H,4,7-10H2,1-3H3/t16-,17-,18+/m1/s1.
What are the key properties of methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,10aS)-6,10a-dihydroxy-1,4a-dimethyl-3,4,9,10-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 166983502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).