(2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione

C28H34O6 — CID 162904411

IUPAC(2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione
SMILESCC(C)=CCc1c(O)cc2oc3c(c(=O)c2c1O)C[C@@H](CC=C(C)C)C(=O)[C@]3(O)CC=C(C)C
InChIInChI=1S/C28H34O6/c1-15(2)7-9-18-13-20-25(31)23-22(14-21(29)19(24(23)30)10-8-16(3)4)34-27(20)28(33,26(18)32)12-11-17(5)6/h7-8,11,14,18,29-30,33H,9-10,12-13H2,1-6H3/t18-,28-/m1/s1
InChIKeyPGIRGMVKDLNHIX-KWMCUTETSA-N
MW466.57 g/mol
LogP5.35
Rot. Bonds6

About (2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione

(2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione (PubChem CID 162904411) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is (2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione.

Molecular Properties

Compound Name(2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione
PubChem CID162904411
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name(2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione
SMILESCC(C)=CCc1c(O)cc2oc3c(c(=O)c2c1O)C[C@@H](CC=C(C)C)C(=O)[C@]3(O)CC=C(C)C
InChIInChI=1S/C28H34O6/c1-15(2)7-9-18-13-20-25(31)23-22(14-21(29)19(24(23)30)10-8-16(3)4)34-27(20)28(33,26(18)32)12-11-17(5)6/h7-8,11,14,18,29-30,33H,9-10,12-13H2,1-6H3/t18-,28-/m1/s1
InChIKeyPGIRGMVKDLNHIX-KWMCUTETSA-N
XLogP5.35
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
(13R)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one
CID 163016984
(13S)-6,8,17,19-tetrahydroxy-14,14-dimethyl-7,18-bis(3-methylbut-2-enyl)-3,15-dioxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-1(20),2(11),4(9),5,7,16,18-heptaen-10-one
CID 163016983
(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one
CID 163048792
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 163585997
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 162944028
8-(3,7-dimethylocta-2,6-dienyl)-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 85122962
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,6,8-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
CID 11518330

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione?
The IUPAC name of (2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione (CID 162904411) is (2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione.
What is the SMILES notation for (2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione?
The canonical SMILES for (2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione is CC(C)=CCc1c(O)cc2oc3c(c(=O)c2c1O)C[C@@H](CC=C(C)C)C(=O)[C@]3(O)CC=C(C)C.
What is the InChIKey of (2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione?
The InChIKey is PGIRGMVKDLNHIX-KWMCUTETSA-N. The full InChI is InChI=1S/C28H34O6/c1-15(2)7-9-18-13-20-25(31)23-22(14-21(29)19(24(23)30)10-8-16(3)4)34-27(20)28(33,26(18)32)12-11-17(5)6/h7-8,11,14,18,29-30,33H,9-10,12-13H2,1-6H3/t18-,28-/m1/s1.
What are the key properties of (2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione?
(2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione has a molecular weight of 466.57 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione is sourced from PubChem (CID 162904411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).