(7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate

C13H20O3 — CID 561029

IUPAC(7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate
SMILESCC(=O)OCC12CCCCC1=CC(O)CC2
InChIInChI=1S/C13H20O3/c1-10(14)16-9-13-6-3-2-4-11(13)8-12(15)5-7-13/h8,12,15H,2-7,9H2,1H3
InChIKeyGIZDDYRFNKGZNW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.19
Rot. Bonds2

About (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate

(7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate (PubChem CID 561029) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate.

Molecular Properties

Compound Name(7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate
PubChem CID561029
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate
SMILESCC(=O)OCC12CCCCC1=CC(O)CC2
InChIInChI=1S/C13H20O3/c1-10(14)16-9-13-6-3-2-4-11(13)8-12(15)5-7-13/h8,12,15H,2-7,9H2,1H3
InChIKeyGIZDDYRFNKGZNW-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 73120799
(5S,7aS)-7a-prop-2-ynyl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 101254941
(4aR)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130741530
[(7R,8R,9S,10R,13R,14S)-7-hydroxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 141339359
acetyloxymethyl 3-hydroxycyclopentene-1-carboxylate
CID 150766404
[(3R,7R,8R,9S,10S,13S,14S,17S)-17-acetyloxy-3-hydroxy-7,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22803277
[(8R,9R,10S,13S,14S)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
CID 70605254
(1-tert-butylcyclopentyl)methyl acetate
CID 21363579
ethyl (1S)-4-hydroxy-1,2-dimethylcyclohex-2-ene-1-carboxylate
CID 131065382
(1,2-dihydroxy-5-oxocyclopentyl)methyl acetate
CID 130146422
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
(1-aminocyclopropyl)methyl acetate
CID 150213578

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate?
The IUPAC name of (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate (CID 561029) is (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate.
What is the SMILES notation for (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate?
The canonical SMILES for (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate is CC(=O)OCC12CCCCC1=CC(O)CC2.
What is the InChIKey of (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate?
The InChIKey is GIZDDYRFNKGZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(14)16-9-13-6-3-2-4-11(13)8-12(15)5-7-13/h8,12,15H,2-7,9H2,1H3.
What are the key properties of (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate?
(7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate has a molecular weight of 224.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate is sourced from PubChem (CID 561029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).