(2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol

C22H26O5 — CID 170242447

IUPAC(2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc4c(c3)CC4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H26O5/c1-12-3-5-16(21-19(24)18(23)20(25)22(26-2)27-21)11-17(12)10-13-4-6-14-7-8-15(14)9-13/h3-6,9,11,18-25H,7-8,10H2,1-2H3/t18-,19-,20+,21+,22+/m1/s1
InChIKeyRZQGFOMCDHYOBX-AANPDWTMSA-N
MW370.45 g/mol
LogP1.81
Rot. Bonds4

About (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol

(2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol (PubChem CID 170242447) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol
PubChem CID170242447
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name(2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc4c(c3)CC4)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H26O5/c1-12-3-5-16(21-19(24)18(23)20(25)22(26-2)27-21)11-17(12)10-13-4-6-14-7-8-15(14)9-13/h3-6,9,11,18-25H,7-8,10H2,1-2H3/t18-,19-,20+,21+,22+/m1/s1
InChIKeyRZQGFOMCDHYOBX-AANPDWTMSA-N
XLogP1.81
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;carbonyl difluoride
CID 157414922
(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
2-[3-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-ethylphenyl]-6-methoxyoxane-3,4,5-triol
CID 77142979
(2S,3R,4R,5S,6S)-2-[4-ethyl-3-(2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)phenyl]-6-methoxyoxane-3,4,5-triol
CID 66562732
(2S,3R,4R,5S,6R)-2-[3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(dideuterio)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285726
(2S,3R,4R,5S,6S)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluorophenyl]-6-methoxyoxane-3,4,5-triol
CID 170242422
(2R)-2-[3-[(4-ethoxyphenyl)methyl]-4-methylphenyl]-6-methyloxane-3,4,5-triol
CID 175600530
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-(3-methoxyiminopropoxy)phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 123544026
(3R,4R,5S,6S)-2-[4-chloro-3-[[4-[(3E)-3-methoxyiminopropoxy]phenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 89451490
(2S,3R,4R,5S)-2-[4-chloro-3-[[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methyl]phenyl]-6-methoxyoxane-3,4,5-triol
CID 66885400
N-[2-[4-[[2-chloro-5-(3,4,5-trihydroxy-6-methoxyoxan-2-yl)phenyl]methyl]phenoxy]ethyl]methanesulfonamide
CID 75992727
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol (CID 170242447) is (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol is CO[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc4c(c3)CC4)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol?
The InChIKey is RZQGFOMCDHYOBX-AANPDWTMSA-N. The full InChI is InChI=1S/C22H26O5/c1-12-3-5-16(21-19(24)18(23)20(25)22(26-2)27-21)11-17(12)10-13-4-6-14-7-8-15(14)9-13/h3-6,9,11,18-25H,7-8,10H2,1-2H3/t18-,19-,20+,21+,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol?
(2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol has a molecular weight of 370.45 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6S)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 170242447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).