acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol

C23H36O4 — CID 71438247

IUPACacetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
SMILESCC(=O)O.COc1ccc2c(c1C(C)C)C(O)CC1C(C)(C)CCCC21C
InChIInChI=1S/C21H32O2.C2H4O2/c1-13(2)18-16(23-6)9-8-14-19(18)15(22)12-17-20(3,4)10-7-11-21(14,17)5;1-2(3)4/h8-9,13,15,17,22H,7,10-12H2,1-6H3;1H3,(H,3,4)
InChIKeyYGMADSQHMKIMDI-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.43
Rot. Bonds2

About acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol

acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol (PubChem CID 71438247) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol.

Molecular Properties

Compound Nameacetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
PubChem CID71438247
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Nameacetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
SMILESCC(=O)O.COc1ccc2c(c1C(C)C)C(O)CC1C(C)(C)CCCC21C
InChIInChI=1S/C21H32O2.C2H4O2/c1-13(2)18-16(23-6)9-8-14-19(18)15(22)12-17-20(3,4)10-7-11-21(14,17)5;1-2(3)4/h8-9,13,15,17,22H,7,10-12H2,1-6H3;1H3,(H,3,4)
InChIKeyYGMADSQHMKIMDI-UHFFFAOYSA-N
XLogP5.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
The IUPAC name of acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol (CID 71438247) is acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol.
What is the SMILES notation for acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
The canonical SMILES for acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol is CC(=O)O.COc1ccc2c(c1C(C)C)C(O)CC1C(C)(C)CCCC21C.
What is the InChIKey of acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
The InChIKey is YGMADSQHMKIMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2.C2H4O2/c1-13(2)18-16(23-6)9-8-14-19(18)15(22)12-17-20(3,4)10-7-11-21(14,17)5;1-2(3)4/h8-9,13,15,17,22H,7,10-12H2,1-6H3;1H3,(H,3,4).
What are the key properties of acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol?
acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol has a molecular weight of 376.54 g/mol, XLogP of 5.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;7-methoxy-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol is sourced from PubChem (CID 71438247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).