2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate

C43H52O10 — CID 73318802

IUPAC2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
SMILESC=C(COC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O)C12OC1C1(C)C(=CC2=O)CCC(OC(=O)CC(C)(C)C2=C(C)C(=O)C(C)=C(C)C2=O)C1C
InChIInChI=1S/C43H52O10/c1-20(19-51-31(45)17-40(9,10)33-25(6)35(47)21(2)23(4)37(33)49)43-30(44)16-28-14-15-29(27(8)42(28,13)39(43)53-43)52-32(46)18-41(11,12)34-26(7)36(48)22(3)24(5)38(34)50/h16,27,29,39H,1,14-15,17-19H2,2-13H3
InChIKeyBLGNIENMDNYRRX-UHFFFAOYSA-N
MW728.88 g/mol
LogP6.52
Rot. Bonds10

About 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate

2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (PubChem CID 73318802) has the molecular formula C43H52O10 and a molecular weight of 728.88 g/mol. Its IUPAC name is 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.

Molecular Properties

Compound Name2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
PubChem CID73318802
Molecular FormulaC43H52O10
Molecular Weight728.88 g/mol
Exact Mass728.36
IUPAC Name2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate
SMILESC=C(COC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O)C12OC1C1(C)C(=CC2=O)CCC(OC(=O)CC(C)(C)C2=C(C)C(=O)C(C)=C(C)C2=O)C1C
InChIInChI=1S/C43H52O10/c1-20(19-51-31(45)17-40(9,10)33-25(6)35(47)21(2)23(4)37(33)49)43-30(44)16-28-14-15-29(27(8)42(28,13)39(43)53-43)52-32(46)18-41(11,12)34-26(7)36(48)22(3)24(5)38(34)50/h16,27,29,39H,1,14-15,17-19H2,2-13H3
InChIKeyBLGNIENMDNYRRX-UHFFFAOYSA-N
XLogP6.52
TPSA150.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.88
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The IUPAC name of 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate (CID 73318802) is 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate.
What is the SMILES notation for 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The canonical SMILES for 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is C=C(COC(=O)CC(C)(C)C1=C(C)C(=O)C(C)=C(C)C1=O)C12OC1C1(C)C(=CC2=O)CCC(OC(=O)CC(C)(C)C2=C(C)C(=O)C(C)=C(C)C2=O)C1C.
What is the InChIKey of 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
The InChIKey is BLGNIENMDNYRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52O10/c1-20(19-51-31(45)17-40(9,10)33-25(6)35(47)21(2)23(4)37(33)49)43-30(44)16-28-14-15-29(27(8)42(28,13)39(43)53-43)52-32(46)18-41(11,12)34-26(7)36(48)22(3)24(5)38(34)50/h16,27,29,39H,1,14-15,17-19H2,2-13H3.
What are the key properties of 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate?
2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate has a molecular weight of 728.88 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,7a-dimethyl-6-[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]oxy-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-1a-yl]prop-2-enyl 3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoate is sourced from PubChem (CID 73318802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).