4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol

C18H27NO3 — CID 136762836

IUPAC4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)C/C2=N\C[C@@H](C)O
InChIInChI=1S/C18H27NO3/c1-4-5-6-7-14-9-16(21)18-15(19-11-12(2)20)8-13(3)22-17(18)10-14/h9-10,12-13,20-21H,4-8,11H2,1-3H3/b19-15+/t12-,13?/m1/s1
InChIKeyCBANLXXNVJWKBO-ZBBWAUFHSA-N
MW305.42 g/mol
LogP3.47
Rot. Bonds6

About 4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol

4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol (PubChem CID 136762836) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol.

Molecular Properties

Compound Name4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol
PubChem CID136762836
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol
SMILESCCCCCc1cc(O)c2c(c1)OC(C)C/C2=N\C[C@@H](C)O
InChIInChI=1S/C18H27NO3/c1-4-5-6-7-14-9-16(21)18-15(19-11-12(2)20)8-13(3)22-17(18)10-14/h9-10,12-13,20-21H,4-8,11H2,1-3H3/b19-15+/t12-,13?/m1/s1
InChIKeyCBANLXXNVJWKBO-ZBBWAUFHSA-N
XLogP3.47
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S,6aR,10aR)-6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CID 134848646
6,9-dimethyl-3-pentyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol;ethane
CID 142136715
5-hexylbenzene-1,2,3-triol
CID 54026211
6,6,9-trimethyl-3-pentyl-7,8,9,10-tetrahydrobenzo[c]chromene-1,10-diol
CID 145320341
(8aS,10aR)-6,9,9-trimethyl-3-pentyl-5,6,7,8,8a,10a-hexahydroxanthen-1-ol
CID 162808630
(8S,9R)-6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,8,9-triol
CID 172516483
6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine
CID 59545571
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
9-methyl-5-pentyl-12-propan-2-yl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraen-3-ol
CID 169438486
(1R,11S)-1,9,10,10,14-pentamethyl-5-pentyl-2-oxatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-7-ol
CID 129213117
(2aR,3S,8bR)-2-ethyl-1,1,3-trimethyl-6-pentyl-2,2a,3,8b-tetrahydrocyclobuta[c]chromen-8-ol
CID 153099733
6,9,9-trimethyl-3-pentyl-5,6,7,10a-tetrahydroxanthen-1-ol
CID 78065083

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol?
The IUPAC name of 4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol (CID 136762836) is 4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol.
What is the SMILES notation for 4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol?
The canonical SMILES for 4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol is CCCCCc1cc(O)c2c(c1)OC(C)C/C2=N\C[C@@H](C)O.
What is the InChIKey of 4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol?
The InChIKey is CBANLXXNVJWKBO-ZBBWAUFHSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-5-6-7-14-9-16(21)18-15(19-11-12(2)20)8-13(3)22-17(18)10-14/h9-10,12-13,20-21H,4-8,11H2,1-3H3/b19-15+/t12-,13?/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol?
4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol has a molecular weight of 305.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxypropyl]imino-2-methyl-7-pentyl-2,3-dihydrochromen-5-ol is sourced from PubChem (CID 136762836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).