ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate

C17H22O3 — CID 102302294

IUPACethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCCC[C@@H]2c2ccccc2[C@@H]1O
InChIInChI=1S/C17H22O3/c1-2-20-17(19)15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(15)18/h4,6,8,10-11,13,15-16,18H,2-3,5,7,9H2,1H3/t11-,13+,15-,16+/m1/s1
InChIKeyJRXSORQGZAQTLB-JMGFVUJMSA-N
MW274.36 g/mol
LogP3.19
Rot. Bonds2

About ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate

ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate (PubChem CID 102302294) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate.

Molecular Properties

Compound Nameethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate
PubChem CID102302294
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Nameethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CCCC[C@@H]2c2ccccc2[C@@H]1O
InChIInChI=1S/C17H22O3/c1-2-20-17(19)15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(15)18/h4,6,8,10-11,13,15-16,18H,2-3,5,7,9H2,1H3/t11-,13+,15-,16+/m1/s1
InChIKeyJRXSORQGZAQTLB-JMGFVUJMSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate?
The IUPAC name of ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate (CID 102302294) is ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate.
What is the SMILES notation for ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate?
The canonical SMILES for ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate is CCOC(=O)[C@@H]1[C@H]2CCCC[C@@H]2c2ccccc2[C@@H]1O.
What is the InChIKey of ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate?
The InChIKey is JRXSORQGZAQTLB-JMGFVUJMSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-20-17(19)15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(15)18/h4,6,8,10-11,13,15-16,18H,2-3,5,7,9H2,1H3/t11-,13+,15-,16+/m1/s1.
What are the key properties of ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate?
ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4bS,8aS,9R,10R)-10-hydroxy-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-9-carboxylate is sourced from PubChem (CID 102302294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).