(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol

C34H37NO8 — CID 44601440

IUPAC(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol
SMILESCOc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]2C3)cc(O)c1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H37NO8/c1-33(2)30-18-23-14-21(17-29(42-5)31(23)43-34(30,3)19-27(37)32(33)38)6-7-22-15-26(36)25(28(16-22)41-4)13-10-20-8-11-24(12-9-20)35(39)40/h6-17,27,30,32,36-38H,18-19H2,1-5H3/b7-6+,13-10+/t27-,30-,32-,34-/m1/s1
InChIKeyKOZICTSXHVVSNR-RHPLSQAISA-N
MW587.67 g/mol
LogP6.12
Rot. Bonds7

About (2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol

(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol (PubChem CID 44601440) has the molecular formula C34H37NO8 and a molecular weight of 587.67 g/mol. Its IUPAC name is (2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol
PubChem CID44601440
Molecular FormulaC34H37NO8
Molecular Weight587.67 g/mol
Exact Mass587.25
IUPAC Name(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol
SMILESCOc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]2C3)cc(O)c1/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H37NO8/c1-33(2)30-18-23-14-21(17-29(42-5)31(23)43-34(30,3)19-27(37)32(33)38)6-7-22-15-26(36)25(28(16-22)41-4)13-10-20-8-11-24(12-9-20)35(39)40/h6-17,27,30,32,36-38H,18-19H2,1-5H3/b7-6+,13-10+/t27-,30-,32-,34-/m1/s1
InChIKeyKOZICTSXHVVSNR-RHPLSQAISA-N
XLogP6.12
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2R,4aR,9aR)-7-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene-1,3-diol;(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol;(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol;(2R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 159837939
5-[(E)-2-(7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl]benzene-1,3-diol
CID 67268706
[(Z)-3-[5-[(E)-2-[(6R,7S,8aR,10aR)-6,7-dihydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)phenoxy]-2-hydrazinylprop-1-enyl]-benzylazanide
CID 166463930
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
[(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate
CID 166463948
2-bromo-6-methoxy-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740130
1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 15542576
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[(E)-2-(4-methoxy-8,8-dimethyl-5,6,7,8a,9,10a-hexahydroxanthen-2-yl)ethenyl]benzene-1,3-diol;ethane
CID 143919165
5-[2-[3-(3-hydroxy-4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]ethenyl]-2-methoxyphenol
CID 54232892
5-[2-(4-nitrophenyl)ethenyl]benzene-1,3-diol
CID 68740509
3-hydroxy-4-methoxybenzaldehyde;4-nitrobenzaldehyde
CID 87894032
(2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 57397153

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol?
The IUPAC name of (2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol (CID 44601440) is (2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol.
What is the SMILES notation for (2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol?
The canonical SMILES for (2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol is COc1cc(/C=C/c2cc3c(c(OC)c2)O[C@]2(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]2C3)cc(O)c1/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol?
The InChIKey is KOZICTSXHVVSNR-RHPLSQAISA-N. The full InChI is InChI=1S/C34H37NO8/c1-33(2)30-18-23-14-21(17-29(42-5)31(23)43-34(30,3)19-27(37)32(33)38)6-7-22-15-26(36)25(28(16-22)41-4)13-10-20-8-11-24(12-9-20)35(39)40/h6-17,27,30,32,36-38H,18-19H2,1-5H3/b7-6+,13-10+/t27-,30-,32-,34-/m1/s1.
What are the key properties of (2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol?
(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol has a molecular weight of 587.67 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol is sourced from PubChem (CID 44601440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).