[2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate

C19H25NO5S — CID 11111671

IUPAC[2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate
SMILESNS(=O)(=O)Oc1ccc2c(c1)C(O)CC(C13CC4CC(CC(C4)C1)C3)O2
InChIInChI=1S/C19H25NO5S/c20-26(22,23)25-14-1-2-17-15(6-14)16(21)7-18(24-17)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6,11-13,16,18,21H,3-5,7-10H2,(H2,20,22,23)
InChIKeyBSAFHRHNJBXDTM-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.67
Rot. Bonds3

About [2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate

[2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate (PubChem CID 11111671) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is [2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate.

Molecular Properties

Compound Name[2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate
PubChem CID11111671
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Name[2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate
SMILESNS(=O)(=O)Oc1ccc2c(c1)C(O)CC(C13CC4CC(CC(C4)C1)C3)O2
InChIInChI=1S/C19H25NO5S/c20-26(22,23)25-14-1-2-17-15(6-14)16(21)7-18(24-17)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6,11-13,16,18,21H,3-5,7-10H2,(H2,20,22,23)
InChIKeyBSAFHRHNJBXDTM-UHFFFAOYSA-N
XLogP2.67
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2S,11S,14S,15S,19S,20S)-15,19-bis(hydroxymethyl)-1,11,19-trimethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
CID 11177475
Strongylophorin-23
CID 11463686
3,3'-bis(3,4-dihydro-4-hydroxy-6-methoxy-2H-1-benzopyran)
CID 15894287
Sulfamic acid 2-cyclohexyl-4-hydroxy-chroman-6-yl ester
CID 10958393
Sulfamic acid 2-cyclohexyl-chroman-6-yl ester
CID 11781904
CID 14564368
CID 14564368
3-(4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 85448775
(3R,4R)-3-[(3R,4R)-6-hydroxy-4-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-methoxy-3,4-dihydro-2H-chromen-6-ol
CID 162922821
(1R,2S,11S,14S,15R,19S,20S)-19-(hydroxymethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
CID 162957646
(1R,11S,15R,19S)-19-(hydroxymethyl)-1,11,15,19-tetramethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
CID 23426182
(3R,4R,3'R,4'R)-6,6'-dimethoxy-3,4,3',4'-tetrahydro-2H,2'H-[3,3']bichromenyl-4,4'-diol
CID 101717550
3-[(4-fluorophenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 123218091

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate?
The IUPAC name of [2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate (CID 11111671) is [2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate.
What is the SMILES notation for [2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate?
The canonical SMILES for [2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate is NS(=O)(=O)Oc1ccc2c(c1)C(O)CC(C13CC4CC(CC(C4)C1)C3)O2.
What is the InChIKey of [2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate?
The InChIKey is BSAFHRHNJBXDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5S/c20-26(22,23)25-14-1-2-17-15(6-14)16(21)7-18(24-17)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6,11-13,16,18,21H,3-5,7-10H2,(H2,20,22,23).
What are the key properties of [2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate?
[2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate has a molecular weight of 379.48 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-4-hydroxy-3,4-dihydro-2H-chromen-6-yl] sulfamate is sourced from PubChem (CID 11111671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).