[(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate

C28H40O9 — CID 56776245

IUPAC[(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate
SMILESC=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O
InChIInChI=1S/C28H40O9/c1-15(11-13-34-17(3)29)22(35-18(4)30)14-21-16(2)25(37-20(6)32)24(33)26-27(7,8)23(36-19(5)31)10-12-28(21,26)9/h11,21-23,25-26H,2,10,12-14H2,1,3-9H3/b15-11+
InChIKeySTOYMKJWHHPSDH-RVDMUPIBSA-N
MW520.62 g/mol
LogP3.88
Rot. Bonds8

About [(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate

[(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate (PubChem CID 56776245) has the molecular formula C28H40O9 and a molecular weight of 520.62 g/mol. Its IUPAC name is [(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate
PubChem CID56776245
Molecular FormulaC28H40O9
Molecular Weight520.62 g/mol
Exact Mass520.27
IUPAC Name[(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate
SMILESC=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O
InChIInChI=1S/C28H40O9/c1-15(11-13-34-17(3)29)22(35-18(4)30)14-21-16(2)25(37-20(6)32)24(33)26-27(7,8)23(36-19(5)31)10-12-28(21,26)9/h11,21-23,25-26H,2,10,12-14H2,1,3-9H3/b15-11+
InChIKeySTOYMKJWHHPSDH-RVDMUPIBSA-N
XLogP3.88
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate (CID 56776245) is [(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate is C=C1C(OC(C)=O)C(=O)C2C(C)(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)/C(C)=C/COC(C)=O.
What is the InChIKey of [(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate?
The InChIKey is STOYMKJWHHPSDH-RVDMUPIBSA-N. The full InChI is InChI=1S/C28H40O9/c1-15(11-13-34-17(3)29)22(35-18(4)30)14-21-16(2)25(37-20(6)32)24(33)26-27(7,8)23(36-19(5)31)10-12-28(21,26)9/h11,21-23,25-26H,2,10,12-14H2,1,3-9H3/b15-11+.
What are the key properties of [(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate?
[(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate has a molecular weight of 520.62 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-acetyloxy-5-(3,6-diacetyloxy-5,5,8a-trimethyl-2-methylidene-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 56776245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).