10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol

C14H15NO4 — CID 117406838

IUPAC10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol
SMILESO=C=NCc1c2c(c(O)c3c1OCCC3)OCCC2
InChIInChI=1S/C14H15NO4/c16-8-15-7-11-9-3-1-6-19-14(9)12(17)10-4-2-5-18-13(10)11/h17H,1-7H2
InChIKeySASRTQSYWLWBGN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.88
Rot. Bonds2

About 10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol

10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol (PubChem CID 117406838) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol.

Molecular Properties

Compound Name10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol
PubChem CID117406838
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol
SMILESO=C=NCc1c2c(c(O)c3c1OCCC3)OCCC2
InChIInChI=1S/C14H15NO4/c16-8-15-7-11-9-3-1-6-19-14(9)12(17)10-4-2-5-18-13(10)11/h17H,1-7H2
InChIKeySASRTQSYWLWBGN-UHFFFAOYSA-N
XLogP1.88
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

8-(isocyanatomethyl)-4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran
CID 117369779
8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887
2-(4-hydroxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetic acid
CID 117344271
8-(2-hydroxyethyl)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ol
CID 117317683
10-(1-hydroxy-2-methylpropan-2-yl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol
CID 117446306
(4-hydroxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methanesulfonyl chloride
CID 117469726
6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117355985
2-amino-2-(5-hydroxy-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetic acid
CID 117447616
6-methyl-3,4-dihydro-2H-chromene-5,8-diol
CID 168996294
8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117311956
10-(1-aminocyclopentyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol
CID 117467561
8-(2-aminopropyl)-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ol
CID 117342172

Frequently Asked Questions

What is the IUPAC name of 10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol?
The IUPAC name of 10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol (CID 117406838) is 10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol.
What is the SMILES notation for 10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol?
The canonical SMILES for 10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol is O=C=NCc1c2c(c(O)c3c1OCCC3)OCCC2.
What is the InChIKey of 10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol?
The InChIKey is SASRTQSYWLWBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-8-15-7-11-9-3-1-6-19-14(9)12(17)10-4-2-5-18-13(10)11/h17H,1-7H2.
What are the key properties of 10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol?
10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol has a molecular weight of 261.28 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol is sourced from PubChem (CID 117406838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).