(1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol

C18H25ClO2 — CID 139114561

IUPAC(1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
SMILESCC(C)(O)[C@]1(O)CCC[C@]2(C)c3cc(Cl)ccc3CC[C@H]21
InChIInChI=1S/C18H25ClO2/c1-16(2,20)18(21)10-4-9-17(3)14-11-13(19)7-5-12(14)6-8-15(17)18/h5,7,11,15,20-21H,4,6,8-10H2,1-3H3/t15-,17-,18+/m1/s1
InChIKeyRUUTXIRDWKHKDM-NXHRZFHOSA-N
MW308.85 g/mol
LogP3.85
Rot. Bonds1

About (1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol

(1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol (PubChem CID 139114561) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is (1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol.

Molecular Properties

Compound Name(1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
PubChem CID139114561
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name(1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol
SMILESCC(C)(O)[C@]1(O)CCC[C@]2(C)c3cc(Cl)ccc3CC[C@H]21
InChIInChI=1S/C18H25ClO2/c1-16(2,20)18(21)10-4-9-17(3)14-11-13(19)7-5-12(14)6-8-15(17)18/h5,7,11,15,20-21H,4,6,8-10H2,1-3H3/t15-,17-,18+/m1/s1
InChIKeyRUUTXIRDWKHKDM-NXHRZFHOSA-N
XLogP3.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R,4aS,5R,8aS)-5-[(E)-3-(3-chlorophenyl)prop-2-enyl]-1-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 155521607
(2R,4aS,8aS)-1-[(E,3R)-5-(4-chlorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 164612756
(2R,4aS,8aS)-1-[(E,3R)-5-(3-chlorophenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 164613590
2-[(4-Chlorophenyl)methyl]-3,3-dimethyl-1-(trifluoromethyl)cyclohexan-1-ol
CID 172461874
methyl (1S,4aS,10aR)-6-chloro-1-hydroxy-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 135055691
1,3,5,5,7-Pentamethyl-7-endo-hydroxy-4'-chloro-1',2'-benzobicyclo[3.3.1]non-2'-ene
CID 624098
(1R,2S)-6-chloro-1-(2-hydroxyethyl)-1-propan-2-yl-3,4-dihydro-2H-naphthalen-2-ol
CID 18608870
6-Chloro-2-methyl-1,2,3,4-tetrahydronaphthalene-2-ol
CID 53810915
1-(7-Chloro-1,2,3,4,4a,9,10,10a-octahydrophenanthren-4-yl)ethanol
CID 67265753
(1S,2S)-6-chloro-2-(2-hydroxyethyl)-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
CID 70445331
(1S,4aS)-7-chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 121485249
6-Chloro-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 121485282

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol?
The IUPAC name of (1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol (CID 139114561) is (1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol.
What is the SMILES notation for (1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol?
The canonical SMILES for (1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol is CC(C)(O)[C@]1(O)CCC[C@]2(C)c3cc(Cl)ccc3CC[C@H]21.
What is the InChIKey of (1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol?
The InChIKey is RUUTXIRDWKHKDM-NXHRZFHOSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-16(2,20)18(21)10-4-9-17(3)14-11-13(19)7-5-12(14)6-8-15(17)18/h5,7,11,15,20-21H,4,6,8-10H2,1-3H3/t15-,17-,18+/m1/s1.
What are the key properties of (1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol?
(1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol has a molecular weight of 308.85 g/mol, XLogP of 3.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-6-chloro-1-(2-hydroxypropan-2-yl)-4a-methyl-2,3,4,9,10,10a-hexahydrophenanthren-1-ol is sourced from PubChem (CID 139114561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).