(1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol

C13H17NO2 — CID 102506053

IUPAC(1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol
SMILESN[C@@H]1c2ccccc2O[C@@H]2CCC[C@H](O)[C@H]12
InChIInChI=1S/C13H17NO2/c14-13-8-4-1-2-6-10(8)16-11-7-3-5-9(15)12(11)13/h1-2,4,6,9,11-13,15H,3,5,7,14H2/t9-,11+,12-,13+/m0/s1
InChIKeyXCCMPRSJUUHITP-ZBAXXZLZSA-N
MW219.28 g/mol
LogP1.61
Rot. Bonds

About (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol

(1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol (PubChem CID 102506053) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol.

Molecular Properties

Compound Name(1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol
PubChem CID102506053
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol
SMILESN[C@@H]1c2ccccc2O[C@@H]2CCC[C@H](O)[C@H]12
InChIInChI=1S/C13H17NO2/c14-13-8-4-1-2-6-10(8)16-11-7-3-5-9(15)12(11)13/h1-2,4,6,9,11-13,15H,3,5,7,14H2/t9-,11+,12-,13+/m0/s1
InChIKeyXCCMPRSJUUHITP-ZBAXXZLZSA-N
XLogP1.61
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol with MolForge

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Related Compounds

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(8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one
CID 138964650
(1S,4aR,9R,9aR)-1,2,3,4,4a,9-hexahydroxanthene-1,9,9a-triol
CID 102355312
2-piperidin-4-yl-3,4-dihydro-2H-chromen-4-ol
CID 126844229
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3,4-dihydro-2H-chromen-4-amine
CID 102725956
(4aS,9aS)-2,3,4,4a,9,9a-hexahydro-1H-xanthene
CID 101459378
2,11-dioxatetracyclo[8.8.3.03,8.012,17]henicosa-3,5,7,12,14,16-hexaene
CID 123821193
3,4-diamino-3,4-dihydrochromen-2-one
CID 86031829
2-hydroxy-N-(9H-xanthen-9-yl)cyclopentane-1-carboxamide
CID 110014439
(2R,3S,4R)-3-amino-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 11042883

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol?
The IUPAC name of (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol (CID 102506053) is (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol.
What is the SMILES notation for (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol?
The canonical SMILES for (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol is N[C@@H]1c2ccccc2O[C@@H]2CCC[C@H](O)[C@H]12.
What is the InChIKey of (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol?
The InChIKey is XCCMPRSJUUHITP-ZBAXXZLZSA-N. The full InChI is InChI=1S/C13H17NO2/c14-13-8-4-1-2-6-10(8)16-11-7-3-5-9(15)12(11)13/h1-2,4,6,9,11-13,15H,3,5,7,14H2/t9-,11+,12-,13+/m0/s1.
What are the key properties of (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol?
(1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol has a molecular weight of 219.28 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,9S,9aS)-9-amino-2,3,4,4a,9,9a-hexahydro-1H-xanthen-1-ol is sourced from PubChem (CID 102506053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).