(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

C27H35NO7 — CID 58340875

IUPAC(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
SMILESCCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCC1(CCCC1)O2
InChIInChI=1S/C27H35NO7/c1-2-33-20-8-6-17(26-25(32)24(31)23(30)22(14-29)34-26)13-18(20)11-16-5-7-21-19(12-16)28-15-27(35-21)9-3-4-10-27/h5-8,12-13,22-26,28-32H,2-4,9-11,14-15H2,1H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyWWJGADLIBSKKKC-RTJMFUJLSA-N
MW485.58 g/mol
LogP2.31
Rot. Bonds6

About (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

(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 (PubChem CID 58340875) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58340875
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Name(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
SMILESCCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCC1(CCCC1)O2
InChIInChI=1S/C27H35NO7/c1-2-33-20-8-6-17(26-25(32)24(31)23(30)22(14-29)34-26)13-18(20)11-16-5-7-21-19(12-16)28-15-27(35-21)9-3-4-10-27/h5-8,12-13,22-26,28-32H,2-4,9-11,14-15H2,1H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyWWJGADLIBSKKKC-RTJMFUJLSA-N
XLogP2.31
TPSA120.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-4-ethoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58340859
(2R,3R,4R,5S,6R)-2-[3-[(3-bromo-4-ethoxyphenyl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134256538
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
(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66584142
(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
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(2S,3R,4R,5S,6R)-2-[3-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285745
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)NCC1(CCCC1)O2.
What is the InChIKey of (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?
The InChIKey is WWJGADLIBSKKKC-RTJMFUJLSA-N. The full InChI is InChI=1S/C27H35NO7/c1-2-33-20-8-6-17(26-25(32)24(31)23(30)22(14-29)34-26)13-18(20)11-16-5-7-21-19(12-16)28-15-27(35-21)9-3-4-10-27/h5-8,12-13,22-26,28-32H,2-4,9-11,14-15H2,1H3/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 485.58 g/mol, XLogP of 2.31, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58340875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).