[(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol

C17H21Cl3O — CID 138514755

IUPAC[(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
SMILESC[C@@]1(CO)CCC[C@]2(C)c3cc(Cl)c(Cl)c(Cl)c3CCC12
InChIInChI=1S/C17H21Cl3O/c1-16(9-21)6-3-7-17(2)11-8-12(18)15(20)14(19)10(11)4-5-13(16)17/h8,13,21H,3-7,9H2,1-2H3/t13?,16-,17+/m0/s1
InChIKeyMGKPWHSZTTYFAR-ZMKYACIDSA-N
MW347.71 g/mol
LogP5.65
Rot. Bonds1

About [(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol

[(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol (PubChem CID 138514755) has the molecular formula C17H21Cl3O and a molecular weight of 347.71 g/mol. Its IUPAC name is [(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
PubChem CID138514755
Molecular FormulaC17H21Cl3O
Molecular Weight347.71 g/mol
Exact Mass346.07
IUPAC Name[(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
SMILESC[C@@]1(CO)CCC[C@]2(C)c3cc(Cl)c(Cl)c(Cl)c3CCC12
InChIInChI=1S/C17H21Cl3O/c1-16(9-21)6-3-7-17(2)11-8-12(18)15(20)14(19)10(11)4-5-13(16)17/h8,13,21H,3-7,9H2,1-2H3/t13?,16-,17+/m0/s1
InChIKeyMGKPWHSZTTYFAR-ZMKYACIDSA-N
XLogP5.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.71
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The IUPAC name of [(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol (CID 138514755) is [(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol.
What is the SMILES notation for [(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The canonical SMILES for [(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol is C[C@@]1(CO)CCC[C@]2(C)c3cc(Cl)c(Cl)c(Cl)c3CCC12.
What is the InChIKey of [(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The InChIKey is MGKPWHSZTTYFAR-ZMKYACIDSA-N. The full InChI is InChI=1S/C17H21Cl3O/c1-16(9-21)6-3-7-17(2)11-8-12(18)15(20)14(19)10(11)4-5-13(16)17/h8,13,21H,3-7,9H2,1-2H3/t13?,16-,17+/m0/s1.
What are the key properties of [(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
[(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol has a molecular weight of 347.71 g/mol, XLogP of 5.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS)-6,7,8-trichloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol is sourced from PubChem (CID 138514755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).