6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one

C30H30O7 — CID 44612850

IUPAC6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one
SMILESC=CC(C)(C)c1c(O)cc(O)c2c(=O)c3oc4c5c(c(OCC=C(C)C)cc4c3oc12)OC(C)(C)C=C5
InChIInChI=1S/C30H30O7/c1-8-29(4,5)22-19(32)14-18(31)21-23(33)28-26(36-27(21)22)17-13-20(34-12-10-15(2)3)25-16(24(17)35-28)9-11-30(6,7)37-25/h8-11,13-14,31-32H,1,12H2,2-7H3
InChIKeyTVLDODQYCCAAQZ-UHFFFAOYSA-N
MW502.56 g/mol
LogP7.10
Rot. Bonds5

About 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one

6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one (PubChem CID 44612850) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one.

Molecular Properties

Compound Name6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one
PubChem CID44612850
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Name6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one
SMILESC=CC(C)(C)c1c(O)cc(O)c2c(=O)c3oc4c5c(c(OCC=C(C)C)cc4c3oc12)OC(C)(C)C=C5
InChIInChI=1S/C30H30O7/c1-8-29(4,5)22-19(32)14-18(31)21-23(33)28-26(36-27(21)22)17-13-20(34-12-10-15(2)3)25-16(24(17)35-28)9-11-30(6,7)37-25/h8-11,13-14,31-32H,1,12H2,2-7H3
InChIKeyTVLDODQYCCAAQZ-UHFFFAOYSA-N
XLogP7.10
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one?
The IUPAC name of 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one (CID 44612850) is 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one.
What is the SMILES notation for 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one?
The canonical SMILES for 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one is C=CC(C)(C)c1c(O)cc(O)c2c(=O)c3oc4c5c(c(OCC=C(C)C)cc4c3oc12)OC(C)(C)C=C5.
What is the InChIKey of 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one?
The InChIKey is TVLDODQYCCAAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O7/c1-8-29(4,5)22-19(32)14-18(31)21-23(33)28-26(36-27(21)22)17-13-20(34-12-10-15(2)3)25-16(24(17)35-28)9-11-30(6,7)37-25/h8-11,13-14,31-32H,1,12H2,2-7H3.
What are the key properties of 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one?
6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one has a molecular weight of 502.56 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-17,17-dimethyl-20-(3-methylbut-2-enoxy)-5-(2-methylbut-3-en-2-yl)-3,12,18-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(21),2(11),4(9),5,7,13,15,19-octaen-10-one is sourced from PubChem (CID 44612850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).