(4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

C17H23NO3 — CID 52911953

IUPAC(4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESO[C@@]12CCCC[C@@H]1CCC[C@@H]2Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H23NO3/c19-17-9-2-1-4-12(17)5-3-6-16(17)18-13-7-8-14-15(10-13)21-11-20-14/h7-8,10,12,16,18-19H,1-6,9,11H2/t12-,16+,17+/m1/s1
InChIKeyAGSNYYYSRUTHRW-DQYPLSBCSA-N
MW289.37 g/mol
LogP3.30
Rot. Bonds2

About (4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol

(4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (PubChem CID 52911953) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
PubChem CID52911953
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
SMILESO[C@@]12CCCC[C@@H]1CCC[C@@H]2Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H23NO3/c19-17-9-2-1-4-12(17)5-3-6-16(17)18-13-7-8-14-15(10-13)21-11-20-14/h7-8,10,12,16,18-19H,1-6,9,11H2/t12-,16+,17+/m1/s1
InChIKeyAGSNYYYSRUTHRW-DQYPLSBCSA-N
XLogP3.30
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[4-(methylideneamino)oxyanilino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 123409629
trans-(1S,2S)-2-(1,3-benzodioxol-5-ylamino)cyclohexan-1-ol
CID 102730964
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylcyclohexan-1-amine
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2-(1,3-benzodioxol-5-ylamino)cyclopentane-1-carbonitrile
CID 62741289
N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43608361
N-(8-tricyclo[5.2.1.02,6]decanyl)-1,3-benzodioxol-5-amine
CID 43503205
4-N-(1,3-benzodioxol-5-yl)-1-N,1-N-dimethyl-1-phenylcyclohexane-1,4-diamine;dihydrochloride
CID 142665666
3-(1,3-benzodioxol-5-yl)-1-cyclohexyl-1-methylurea
CID 51301770
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclopentan-1-ol
CID 60886680
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclohexan-1-ol
CID 60886931
(4R,4aR,8aR)-4-(1H-indol-4-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol
CID 129388129

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The IUPAC name of (4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol (CID 52911953) is (4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is O[C@@]12CCCC[C@@H]1CCC[C@@H]2Nc1ccc2c(c1)OCO2.
What is the InChIKey of (4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
The InChIKey is AGSNYYYSRUTHRW-DQYPLSBCSA-N. The full InChI is InChI=1S/C17H23NO3/c19-17-9-2-1-4-12(17)5-3-6-16(17)18-13-7-8-14-15(10-13)21-11-20-14/h7-8,10,12,16,18-19H,1-6,9,11H2/t12-,16+,17+/m1/s1.
What are the key properties of (4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol?
(4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol has a molecular weight of 289.37 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aR)-4-(1,3-benzodioxol-5-ylamino)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 52911953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).