1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione

C32H48O6 — CID 162845454

IUPAC1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione
SMILESCOC1CC2C(=CCC3C2(C)C(=O)CC2(C)C4C(CC32C)OC2CC(OC)(OC2(C)C)C4C)C(C)(C)C1=O
InChIInChI=1S/C32H48O6/c1-17-25-21(37-24-16-32(17,36-10)38-28(24,4)5)14-29(6)22-12-11-18-19(13-20(35-9)26(34)27(18,2)3)31(22,8)23(33)15-30(25,29)7/h11,17,19-22,24-25H,12-16H2,1-10H3
InChIKeyLDOCKUJWZZAFMV-UHFFFAOYSA-N
MW528.73 g/mol
LogP5.52
Rot. Bonds2

About 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione

1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione (PubChem CID 162845454) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione.

Molecular Properties

Compound Name1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione
PubChem CID162845454
Molecular FormulaC32H48O6
Molecular Weight528.73 g/mol
Exact Mass528.35
IUPAC Name1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione
SMILESCOC1CC2C(=CCC3C2(C)C(=O)CC2(C)C4C(CC32C)OC2CC(OC)(OC2(C)C)C4C)C(C)(C)C1=O
InChIInChI=1S/C32H48O6/c1-17-25-21(37-24-16-32(17,36-10)38-28(24,4)5)14-29(6)22-12-11-18-19(13-20(35-9)26(34)27(18,2)3)31(22,8)23(33)15-30(25,29)7/h11,17,19-22,24-25H,12-16H2,1-10H3
InChIKeyLDOCKUJWZZAFMV-UHFFFAOYSA-N
XLogP5.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
The IUPAC name of 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione (CID 162845454) is 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione.
What is the SMILES notation for 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
The canonical SMILES for 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione is COC1CC2C(=CCC3C2(C)C(=O)CC2(C)C4C(CC32C)OC2CC(OC)(OC2(C)C)C4C)C(C)(C)C1=O.
What is the InChIKey of 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
The InChIKey is LDOCKUJWZZAFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O6/c1-17-25-21(37-24-16-32(17,36-10)38-28(24,4)5)14-29(6)22-12-11-18-19(13-20(35-9)26(34)27(18,2)3)31(22,8)23(33)15-30(25,29)7/h11,17,19-22,24-25H,12-16H2,1-10H3.
What are the key properties of 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione?
1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione has a molecular weight of 528.73 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethoxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracos-13-ene-6,11-dione is sourced from PubChem (CID 162845454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).