methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate

C20H26O3 — CID 162953694

IUPACmethyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate
SMILESCOC(=O)C1=C(C)[C@@H]2CCc3cc([C@@H](C)O)ccc3[C@@]2(C)CC1
InChIInChI=1S/C20H26O3/c1-12-16(19(22)23-4)9-10-20(3)17(12)7-6-15-11-14(13(2)21)5-8-18(15)20/h5,8,11,13,17,21H,6-7,9-10H2,1-4H3/t13-,17+,20+/m1/s1
InChIKeyUSXHFYBFCLZMFX-VOWSPCBNSA-N
MW314.43 g/mol
LogP3.84
Rot. Bonds2

About methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate

methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate (PubChem CID 162953694) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate
PubChem CID162953694
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Namemethyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate
SMILESCOC(=O)C1=C(C)[C@@H]2CCc3cc([C@@H](C)O)ccc3[C@@]2(C)CC1
InChIInChI=1S/C20H26O3/c1-12-16(19(22)23-4)9-10-20(3)17(12)7-6-15-11-14(13(2)21)5-8-18(15)20/h5,8,11,13,17,21H,6-7,9-10H2,1-4H3/t13-,17+,20+/m1/s1
InChIKeyUSXHFYBFCLZMFX-VOWSPCBNSA-N
XLogP3.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate?
The IUPAC name of methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate (CID 162953694) is methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate.
What is the SMILES notation for methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate?
The canonical SMILES for methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate is COC(=O)C1=C(C)[C@@H]2CCc3cc([C@@H](C)O)ccc3[C@@]2(C)CC1.
What is the InChIKey of methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate?
The InChIKey is USXHFYBFCLZMFX-VOWSPCBNSA-N. The full InChI is InChI=1S/C20H26O3/c1-12-16(19(22)23-4)9-10-20(3)17(12)7-6-15-11-14(13(2)21)5-8-18(15)20/h5,8,11,13,17,21H,6-7,9-10H2,1-4H3/t13-,17+,20+/m1/s1.
What are the key properties of methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate?
methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,10aS)-7-[(1R)-1-hydroxyethyl]-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylate is sourced from PubChem (CID 162953694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).