methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

C20H32O3 — CID 24969713

IUPACmethyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C3=CCC[C@](C)(CO)[C@@H]3CC[C@H]12
InChIInChI=1S/C20H32O3/c1-18(13-21)10-5-7-15-14(18)8-9-16-19(15,2)11-6-12-20(16,3)17(22)23-4/h7,14,16,21H,5-6,8-13H2,1-4H3/t14-,16+,18-,19+,20-/m1/s1
InChIKeyAKCIGEPUCYXHFL-IMWRDGPWSA-N
MW320.47 g/mol
LogP4.10
Rot. Bonds2

About methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (PubChem CID 24969713) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
PubChem CID24969713
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namemethyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)C3=CCC[C@](C)(CO)[C@@H]3CC[C@H]12
InChIInChI=1S/C20H32O3/c1-18(13-21)10-5-7-15-14(18)8-9-16-19(15,2)11-6-12-20(16,3)17(22)23-4/h7,14,16,21H,5-6,8-13H2,1-4H3/t14-,16+,18-,19+,20-/m1/s1
InChIKeyAKCIGEPUCYXHFL-IMWRDGPWSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate (CID 24969713) is methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)C3=CCC[C@](C)(CO)[C@@H]3CC[C@H]12.
What is the InChIKey of methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is AKCIGEPUCYXHFL-IMWRDGPWSA-N. The full InChI is InChI=1S/C20H32O3/c1-18(13-21)10-5-7-15-14(18)8-9-16-19(15,2)11-6-12-20(16,3)17(22)23-4/h7,14,16,21H,5-6,8-13H2,1-4H3/t14-,16+,18-,19+,20-/m1/s1.
What are the key properties of methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 320.47 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,8S,8aR,10aS)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 24969713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).