ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

C22H32O3 — CID 623234

IUPACethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
SMILESCCOC(=O)C12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)cc12
InChIInChI=1S/C22H32O3/c1-6-25-20(24)22-11-7-10-21(4,5)19(22)9-8-15-12-16(14(2)3)18(23)13-17(15)22/h12-14,19,23H,6-11H2,1-5H3
InChIKeySKXDPRPAHMBYOM-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.09
Rot. Bonds3

About ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate

ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate (PubChem CID 623234) has the molecular formula C22H32O3 and a molecular weight of 344.50 g/mol. Its IUPAC name is ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate.

Molecular Properties

Compound Nameethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
PubChem CID623234
Molecular FormulaC22H32O3
Molecular Weight344.50 g/mol
Exact Mass344.24
IUPAC Nameethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate
SMILESCCOC(=O)C12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)cc12
InChIInChI=1S/C22H32O3/c1-6-25-20(24)22-11-7-10-21(4,5)19(22)9-8-15-12-16(14(2)3)18(23)13-17(15)22/h12-14,19,23H,6-11H2,1-5H3
InChIKeySKXDPRPAHMBYOM-UHFFFAOYSA-N
XLogP5.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
The IUPAC name of ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate (CID 623234) is ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate.
What is the SMILES notation for ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
The canonical SMILES for ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate is CCOC(=O)C12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)cc12.
What is the InChIKey of ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
The InChIKey is SKXDPRPAHMBYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-6-25-20(24)22-11-7-10-21(4,5)19(22)9-8-15-12-16(14(2)3)18(23)13-17(15)22/h12-14,19,23H,6-11H2,1-5H3.
What are the key properties of ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate?
ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate is sourced from PubChem (CID 623234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).