6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol

C23H26ClNO5 — CID 123368605

IUPAC6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(c2ccc(Cl)c(Cc3ccc4c(c3)NCC3(CC3)O4)c2)CC(O)C1O
InChIInChI=1S/C23H26ClNO5/c24-16-3-2-14(20-10-18(27)22(28)21(11-26)29-20)9-15(16)7-13-1-4-19-17(8-13)25-12-23(30-19)5-6-23/h1-4,8-9,18,20-22,25-28H,5-7,10-12H2
InChIKeyIVLPSAPYFJWCSY-UHFFFAOYSA-N
MW431.92 g/mol
LogP2.81
Rot. Bonds4

About 6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol

6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 123368605) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is 6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID123368605
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Name6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(c2ccc(Cl)c(Cc3ccc4c(c3)NCC3(CC3)O4)c2)CC(O)C1O
InChIInChI=1S/C23H26ClNO5/c24-16-3-2-14(20-10-18(27)22(28)21(11-26)29-20)9-15(16)7-13-1-4-19-17(8-13)25-12-23(30-19)5-6-23/h1-4,8-9,18,20-22,25-28H,5-7,10-12H2
InChIKeyIVLPSAPYFJWCSY-UHFFFAOYSA-N
XLogP2.81
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-chloro-3-[(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 123495532
(2S,3R,4R,5S,6R)-2-[4-ethoxy-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopentane]-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58340875
(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 134485158
(2R,3R,4R,5S,6R)-2-[4-chloro-3-(spiro[1,3-benzodioxole-2,3'-oxolane]-5-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71539866
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 126552895
(3S)-6-[4-chloro-3-[(2-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 145183266
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-(3-methylimidazol-4-yl)oxyphenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol;ethane
CID 143726250
2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 155198759
6-chlorospiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]
CID 115097033
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(3S,4R)-6-[4-chloro-3-(2,3-dihydro-1-benzofuran-5-ylmethyl)phenyl]-2-methylsulfanyloxane-3,4-diol
CID 170242742
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol (CID 123368605) is 6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol is OCC1OC(c2ccc(Cl)c(Cc3ccc4c(c3)NCC3(CC3)O4)c2)CC(O)C1O.
What is the InChIKey of 6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is IVLPSAPYFJWCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO5/c24-16-3-2-14(20-10-18(27)22(28)21(11-26)29-20)9-15(16)7-13-1-4-19-17(8-13)25-12-23(30-19)5-6-23/h1-4,8-9,18,20-22,25-28H,5-7,10-12H2.
What are the key properties of 6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol?
6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 431.92 g/mol, XLogP of 2.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-(spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane]-6-ylmethyl)phenyl]-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 123368605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).