ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C22H36O3 — CID 142907152

IUPACethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC.CC.COc1ccc2c(c1)C1(C)CCC[C@](C)(C(=O)O)C1CC2
InChIInChI=1S/C18H24O3.2C2H6/c1-17-9-4-10-18(2,16(19)20)15(17)8-6-12-5-7-13(21-3)11-14(12)17;2*1-2/h5,7,11,15H,4,6,8-10H2,1-3H3,(H,19,20);2*1-2H3/t15?,17?,18-;;/m0../s1
InChIKeyYROVMKPONPTQDD-SMHRUTPJSA-N
MW348.53 g/mol
LogP5.84
Rot. Bonds2

About ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 142907152) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Nameethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID142907152
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Nameethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC.CC.COc1ccc2c(c1)C1(C)CCC[C@](C)(C(=O)O)C1CC2
InChIInChI=1S/C18H24O3.2C2H6/c1-17-9-4-10-18(2,16(19)20)15(17)8-6-12-5-7-13(21-3)11-14(12)17;2*1-2/h5,7,11,15H,4,6,8-10H2,1-3H3,(H,19,20);2*1-2H3/t15?,17?,18-;;/m0../s1
InChIKeyYROVMKPONPTQDD-SMHRUTPJSA-N
XLogP5.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 142907152) is ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC.CC.COc1ccc2c(c1)C1(C)CCC[C@](C)(C(=O)O)C1CC2.
What is the InChIKey of ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is YROVMKPONPTQDD-SMHRUTPJSA-N. The full InChI is InChI=1S/C18H24O3.2C2H6/c1-17-9-4-10-18(2,16(19)20)15(17)8-6-12-5-7-13(21-3)11-14(12)17;2*1-2/h5,7,11,15H,4,6,8-10H2,1-3H3,(H,19,20);2*1-2H3/t15?,17?,18-;;/m0../s1.
What are the key properties of ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 348.53 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 142907152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).