1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione

C28H32O6 — CID 118583257

IUPAC1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione
SMILESCC(C)(C)Oc1ccc2c(c1)OC(=O)C1C3C(=O)Oc4cc(OC(C)(C)C)ccc4C3(C)C21C
InChIInChI=1S/C28H32O6/c1-25(2,3)33-15-9-11-17-19(13-15)31-23(29)21-22-24(30)32-20-14-16(34-26(4,5)6)10-12-18(20)28(22,8)27(17,21)7/h9-14,21-22H,1-8H3
InChIKeyZVWBOEOZDLZFSF-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.34
Rot. Bonds2

About 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione

1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione (PubChem CID 118583257) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione.

Molecular Properties

Compound Name1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione
PubChem CID118583257
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Name1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione
SMILESCC(C)(C)Oc1ccc2c(c1)OC(=O)C1C3C(=O)Oc4cc(OC(C)(C)C)ccc4C3(C)C21C
InChIInChI=1S/C28H32O6/c1-25(2,3)33-15-9-11-17-19(13-15)31-23(29)21-22-24(30)32-20-14-16(34-26(4,5)6)10-12-18(20)28(22,8)27(17,21)7/h9-14,21-22H,1-8H3
InChIKeyZVWBOEOZDLZFSF-UHFFFAOYSA-N
XLogP5.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione?
The IUPAC name of 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione (CID 118583257) is 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione.
What is the SMILES notation for 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione?
The canonical SMILES for 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione is CC(C)(C)Oc1ccc2c(c1)OC(=O)C1C3C(=O)Oc4cc(OC(C)(C)C)ccc4C3(C)C21C.
What is the InChIKey of 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione?
The InChIKey is ZVWBOEOZDLZFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O6/c1-25(2,3)33-15-9-11-17-19(13-15)31-23(29)21-22-24(30)32-20-14-16(34-26(4,5)6)10-12-18(20)28(22,8)27(17,21)7/h9-14,21-22H,1-8H3.
What are the key properties of 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione?
1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione has a molecular weight of 464.56 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6,17-bis[(2-methylpropan-2-yl)oxy]-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3(8),4,6,15(20),16,18-hexaene-10,13-dione is sourced from PubChem (CID 118583257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).