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

C35H38O7 — CID 162865844

IUPAC22-(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
SMILESC=C(C)C1Cc2c(oc3c(CC=C(C)CCC=C(C)C)c4c(c(O)c3c2=O)C=CC(C)(C)O4)-c2c(O)cc(O)c(O)c21
InChIInChI=1S/C35H38O7/c1-17(2)9-8-10-19(5)11-12-21-32-20(13-14-35(6,7)42-32)29(38)28-30(39)23-15-22(18(3)4)26-27(34(23)41-33(21)28)24(36)16-25(37)31(26)40/h9,11,13-14,16,22,36-38,40H,3,8,10,12,15H2,1-2,4-7H3
InChIKeyRCSUVVNGRJMHQT-UHFFFAOYSA-N
MW570.68 g/mol
LogP7.92
Rot. Bonds6

About 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

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 (PubChem CID 162865844) has the molecular formula C35H38O7 and a molecular weight of 570.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name22-(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
PubChem CID162865844
Molecular FormulaC35H38O7
Molecular Weight570.68 g/mol
Exact Mass570.26
IUPAC Name22-(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
SMILESC=C(C)C1Cc2c(oc3c(CC=C(C)CCC=C(C)C)c4c(c(O)c3c2=O)C=CC(C)(C)O4)-c2c(O)cc(O)c(O)c21
InChIInChI=1S/C35H38O7/c1-17(2)9-8-10-19(5)11-12-21-32-20(13-14-35(6,7)42-32)29(38)28-30(39)23-15-22(18(3)4)26-27(34(23)41-33(21)28)24(36)16-25(37)31(26)40/h9,11,13-14,16,22,36-38,40H,3,8,10,12,15H2,1-2,4-7H3
InChIKeyRCSUVVNGRJMHQT-UHFFFAOYSA-N
XLogP7.92
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 57.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(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
12,21,23-trihydroxy-8,8,18,18-tetramethyl-11-(3-methylbut-2-enyl)-3,9,19-trioxahexacyclo[15.6.1.02,15.04,13.05,10.020,24]tetracosa-1(24),2(15),4,6,10,12,20,22-octaen-14-one
CID 14680593
[12-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-2,2-dimethyl-6-oxopyrano[3,2-b]xanthen-8-yl] acetate
CID 139077255
8-(3,7-dimethylocta-2,6-dienyl)-5,9,11-trihydroxy-3,3-dimethylpyrano[3,2-a]xanthen-12-one
CID 72792360
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
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
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
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
17-hydroxy-7,7,21,21-tetramethyl-12-prop-1-en-2-yl-8,20,26-trioxahexacyclo[12.12.0.02,11.04,9.016,25.019,24]hexacosa-1(14),2(11),4(9),5,16(25),17,19(24),22-octaene-3,10,15-trione
CID 10672941
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
(11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one
CID 162951014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C1Cc2c(oc3c(CC=C(C)CCC=C(C)C)c4c(c(O)c3c2=O)C=CC(C)(C)O4)-c2c(O)cc(O)c(O)c21.
What is the InChIKey of 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?
The InChIKey is RCSUVVNGRJMHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38O7/c1-17(2)9-8-10-19(5)11-12-21-32-20(13-14-35(6,7)42-32)29(38)28-30(39)23-15-22(18(3)4)26-27(34(23)41-33(21)28)24(36)16-25(37)31(26)40/h9,11,13-14,16,22,36-38,40H,3,8,10,12,15H2,1-2,4-7H3.
What are the key properties of 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?
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 has a molecular weight of 570.68 g/mol, XLogP of 7.92, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162865844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).