(2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol

C20H28O — CID 86576088

IUPAC(2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESC=Cc1c(C)ccc2c1CCC1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C20H28O/c1-6-14-13(2)7-9-16-15(14)8-10-17-19(3,4)18(21)11-12-20(16,17)5/h6-7,9,17-18,21H,1,8,10-12H2,2-5H3/t17?,18-,20+/m0/s1
InChIKeyIBYBJISXICUBRW-AQCCAAQSSA-N
MW284.44 g/mol
LogP4.64
Rot. Bonds1

About (2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol

(2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol (PubChem CID 86576088) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is (2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol.

Molecular Properties

Compound Name(2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
PubChem CID86576088
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name(2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
SMILESC=Cc1c(C)ccc2c1CCC1C(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C20H28O/c1-6-14-13(2)7-9-16-15(14)8-10-17-19(3,4)18(21)11-12-20(16,17)5/h6-7,9,17-18,21H,1,8,10-12H2,2-5H3/t17?,18-,20+/m0/s1
InChIKeyIBYBJISXICUBRW-AQCCAAQSSA-N
XLogP4.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The IUPAC name of (2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol (CID 86576088) is (2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol.
What is the SMILES notation for (2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The canonical SMILES for (2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol is C=Cc1c(C)ccc2c1CCC1C(C)(C)[C@@H](O)CC[C@]21C.
What is the InChIKey of (2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
The InChIKey is IBYBJISXICUBRW-AQCCAAQSSA-N. The full InChI is InChI=1S/C20H28O/c1-6-14-13(2)7-9-16-15(14)8-10-17-19(3,4)18(21)11-12-20(16,17)5/h6-7,9,17-18,21H,1,8,10-12H2,2-5H3/t17?,18-,20+/m0/s1.
What are the key properties of (2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol?
(2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol has a molecular weight of 284.44 g/mol, XLogP of 4.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol is sourced from PubChem (CID 86576088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).