(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one

C23H24O7 — CID 163048792

IUPAC(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one
SMILESCC(C)=CCc1c(O)cc2oc3c(O)cc4c(c3c(=O)c2c1O)C[C@H](O)C(C)(C)O4
InChIInChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3/t17-/m0/s1
InChIKeyVPNBQMUAQMFCCW-KRWDZBQOSA-N
MW412.44 g/mol
LogP3.65
Rot. Bonds2

About (2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one

(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one (PubChem CID 163048792) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one.

Molecular Properties

Compound Name(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one
PubChem CID163048792
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one
SMILESCC(C)=CCc1c(O)cc2oc3c(O)cc4c(c3c(=O)c2c1O)C[C@H](O)C(C)(C)O4
InChIInChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3/t17-/m0/s1
InChIKeyVPNBQMUAQMFCCW-KRWDZBQOSA-N
XLogP3.65
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
CID 10048103
2,3,6,8-tetrahydroxy-1,4,7-tris(3-methylbut-2-enyl)xanthen-9-one
CID 10298511
8-(3,7-dimethylocta-2,6-dienyl)-1,3,5,7-tetrahydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 85122962
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
(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
1,3,5-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(3-methylbut-2-enyl)xanthen-9-one
CID 5323589
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
(2R)-5,8,9-trihydroxy-1,1,2-trimethyl-7-(3-methylbut-2-enyl)-2H-furo[2,3-c]xanthen-6-one
CID 162912989
(2R,4S)-4,6,8-trihydroxy-2,4,7-tris(3-methylbut-2-enyl)-1,2-dihydroxanthene-3,9-dione
CID 162904411
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
CID 14309761

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one?
The IUPAC name of (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) is (2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one.
What is the SMILES notation for (2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one?
The canonical SMILES for (2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one is CC(C)=CCc1c(O)cc2oc3c(O)cc4c(c3c(=O)c2c1O)C[C@H](O)C(C)(C)O4.
What is the InChIKey of (2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one?
The InChIKey is VPNBQMUAQMFCCW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24O7/c1-10(2)5-6-11-13(24)8-16-19(20(11)27)21(28)18-12-7-17(26)23(3,4)30-15(12)9-14(25)22(18)29-16/h5,8-9,17,24-27H,6-7H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one?
(2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one has a molecular weight of 412.44 g/mol, XLogP of 3.65, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6,9,11-tetrahydroxy-3,3-dimethyl-10-(3-methylbut-2-enyl)-1,2-dihydropyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 163048792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).