(1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol

C11H19ClO — CID 101254788

IUPAC(1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
SMILESC[C@@]1(O)CC[C@H](Cl)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C11H19ClO/c1-11(13)7-6-10(12)8-4-2-3-5-9(8)11/h8-10,13H,2-7H2,1H3/t8-,9-,10+,11-/m1/s1
InChIKeyBKWOEWIHBXFCPI-CHWFTXMASA-N
MW202.72 g/mol
LogP2.94
Rot. Bonds

About (1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol

(1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol (PubChem CID 101254788) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is (1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
PubChem CID101254788
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Name(1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol
SMILESC[C@@]1(O)CC[C@H](Cl)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C11H19ClO/c1-11(13)7-6-10(12)8-4-2-3-5-9(8)11/h8-10,13H,2-7H2,1H3/t8-,9-,10+,11-/m1/s1
InChIKeyBKWOEWIHBXFCPI-CHWFTXMASA-N
XLogP2.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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cis-(1S,2S)-2-chloro-1-methylcyclohexan-1-ol
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(1R,2S,6R)-2-methylbicyclo[4.1.0]heptan-2-ol
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CID 131071734
cis-(1S,2S)-2-bromo-1-methylcyclohexan-1-ol
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(2R)-1-methylcyclobutane-1,2-diol
CID 130694777
(4aS,5R,8aS)-5-methyl-2,3,4,4a,6,7,8,8a-octahydro-1H-quinolin-5-ol
CID 130792375
7-(1-cyclopentylethenyl)-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 162886364
(1aS,4S,4aR,7R,7aR,7bR)-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulene-4,7-diol
CID 40630704

Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol?
The IUPAC name of (1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol (CID 101254788) is (1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol?
The canonical SMILES for (1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol is C[C@@]1(O)CC[C@H](Cl)[C@@H]2CCCC[C@H]21.
What is the InChIKey of (1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol?
The InChIKey is BKWOEWIHBXFCPI-CHWFTXMASA-N. The full InChI is InChI=1S/C11H19ClO/c1-11(13)7-6-10(12)8-4-2-3-5-9(8)11/h8-10,13H,2-7H2,1H3/t8-,9-,10+,11-/m1/s1.
What are the key properties of (1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol?
(1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol has a molecular weight of 202.72 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,8aR)-4-chloro-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 101254788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).