2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol

C20H28O2 — CID 46909882

IUPAC2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1)C=C[C@H]1[C@@](C)(CO)CCC[C@]21C
InChIInChI=1S/C20H28O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h6-9,12,17,21-22H,5,10-11,13H2,1-4H3/t17-,19+,20+/m0/s1
InChIKeyIQHBZJPFGJKKJI-DFQSSKMNSA-N
MW300.44 g/mol
LogP4.00
Rot. Bonds2

About 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol

2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol (PubChem CID 46909882) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol
PubChem CID46909882
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol
SMILESCC(C)(O)c1ccc2c(c1)C=C[C@H]1[C@@](C)(CO)CCC[C@]21C
InChIInChI=1S/C20H28O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h6-9,12,17,21-22H,5,10-11,13H2,1-4H3/t17-,19+,20+/m0/s1
InChIKeyIQHBZJPFGJKKJI-DFQSSKMNSA-N
XLogP4.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol?
The IUPAC name of 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol (CID 46909882) is 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol?
The canonical SMILES for 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol is CC(C)(O)c1ccc2c(c1)C=C[C@H]1[C@@](C)(CO)CCC[C@]21C.
What is the InChIKey of 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol?
The InChIKey is IQHBZJPFGJKKJI-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H28O2/c1-18(2,22)15-7-8-16-14(12-15)6-9-17-19(3,13-21)10-5-11-20(16,17)4/h6-9,12,17,21-22H,5,10-11,13H2,1-4H3/t17-,19+,20+/m0/s1.
What are the key properties of 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol?
2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol has a molecular weight of 300.44 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-5,6,7,8a-tetrahydrophenanthren-2-yl]propan-2-ol is sourced from PubChem (CID 46909882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).