[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate

C30H32O6 — CID 139077255

IUPAC[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate
SMILESCC(=O)Oc1ccc2oc3c(C/C=C(\C)CCC=C(C)C)c4c(c(O)c3c(=O)c2c1)C=CC(C)(C)O4
InChIInChI=1S/C30H32O6/c1-17(2)8-7-9-18(3)10-12-22-28-21(14-15-30(5,6)36-28)26(32)25-27(33)23-16-20(34-19(4)31)11-13-24(23)35-29(22)25/h8,10-11,13-16,32H,7,9,12H2,1-6H3/b18-10+
InChIKeyYGYNTNUBOQJBME-VCHYOVAHSA-N
MW488.58 g/mol
LogP7.00
Rot. Bonds6

About [12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate

[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate (PubChem CID 139077255) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is [12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate.

Molecular Properties

Compound Name[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate
PubChem CID139077255
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate
SMILESCC(=O)Oc1ccc2oc3c(C/C=C(\C)CCC=C(C)C)c4c(c(O)c3c(=O)c2c1)C=CC(C)(C)O4
InChIInChI=1S/C30H32O6/c1-17(2)8-7-9-18(3)10-12-22-28-21(14-15-30(5,6)36-28)26(32)25-27(33)23-16-20(34-19(4)31)11-13-24(23)35-29(22)25/h8,10-11,13-16,32H,7,9,12H2,1-6H3/b18-10+
InChIKeyYGYNTNUBOQJBME-VCHYOVAHSA-N
XLogP7.00
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-acetyloxy-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-hydroxy-7-(3-methylbut-2-enyl)-9-oxoxanthen-2-yl] acetate
CID 53355126
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
10,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 162891523
(17S)-5-(3,7-dimethylocta-2,6-dienyl)-12,21,23-trihydroxy-8,8,18,18-tetramethyl-3,7,19-trioxahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-1(24),2(15),4(13),5,9,11,20,22-octaen-14-one
CID 162941298
8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
CID 72792360
4-[5,8,9-trihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)-6-oxochromeno[7,6-b]chromen-7-yl]but-2-en-2-yl acetate
CID 163028825
5,9,11-trihydroxy-3,3-dimethyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrano[3,2-a]xanthen-12-one
CID 163054904
(10R)-22-(3,7-dimethylocta-2,6-dienyl)-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
CID 162865847
22-(3,7-dimethylocta-2,6-dienyl)-5,7,8,15-tetrahydroxy-19,19-dimethyl-10-prop-1-en-2-yl-2,20-dioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,7,15,17,21-octaen-13-one
CID 162865844
[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate
CID 162994063
5-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 163094428
5,9,11-trihydroxy-3,3-dimethyl-6-(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one
CID 25232301

Frequently Asked Questions

What is the IUPAC name of [12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate?
The IUPAC name of [12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate (CID 139077255) is [12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate.
What is the SMILES notation for [12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate?
The canonical SMILES for [12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate is CC(=O)Oc1ccc2oc3c(C/C=C(\C)CCC=C(C)C)c4c(c(O)c3c(=O)c2c1)C=CC(C)(C)O4.
What is the InChIKey of [12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate?
The InChIKey is YGYNTNUBOQJBME-VCHYOVAHSA-N. The full InChI is InChI=1S/C30H32O6/c1-17(2)8-7-9-18(3)10-12-22-28-21(14-15-30(5,6)36-28)26(32)25-27(33)23-16-20(34-19(4)31)11-13-24(23)35-29(22)25/h8,10-11,13-16,32H,7,9,12H2,1-6H3/b18-10+.
What are the key properties of [12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate?
[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate has a molecular weight of 488.58 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate is sourced from PubChem (CID 139077255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).