[(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate

C25H34O6 — CID 44559444

IUPAC[(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate
SMILESC=C1C[C@@H](OC(=O)C2=C(C)OC2)[C@@H](C(C)C)[C@@H]2[C@@H](C(C)=O)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]12
InChIInChI=1S/C25H34O6/c1-8-13(4)24(27)30-20-10-17-14(5)9-19(31-25(28)18-11-29-16(18)7)21(12(2)3)23(17)22(20)15(6)26/h8,12,17,19-23H,5,9-11H2,1-4,6-7H3/b13-8-/t17-,19+,20-,21+,22-,23+/m0/s1
InChIKeyWYABLCZFBNCHMK-XPCSIBJKSA-N
MW430.54 g/mol
LogP4.15
Rot. Bonds6

About [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate

[(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate (PubChem CID 44559444) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate.

Molecular Properties

Compound Name[(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate
PubChem CID44559444
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate
SMILESC=C1C[C@@H](OC(=O)C2=C(C)OC2)[C@@H](C(C)C)[C@@H]2[C@@H](C(C)=O)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]12
InChIInChI=1S/C25H34O6/c1-8-13(4)24(27)30-20-10-17-14(5)9-19(31-25(28)18-11-29-16(18)7)21(12(2)3)23(17)22(20)15(6)26/h8,12,17,19-23H,5,9-11H2,1-4,6-7H3/b13-8-/t17-,19+,20-,21+,22-,23+/m0/s1
InChIKeyWYABLCZFBNCHMK-XPCSIBJKSA-N
XLogP4.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate?
The IUPAC name of [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate (CID 44559444) is [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate.
What is the SMILES notation for [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate?
The canonical SMILES for [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate is C=C1C[C@@H](OC(=O)C2=C(C)OC2)[C@@H](C(C)C)[C@@H]2[C@@H](C(C)=O)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]12.
What is the InChIKey of [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate?
The InChIKey is WYABLCZFBNCHMK-XPCSIBJKSA-N. The full InChI is InChI=1S/C25H34O6/c1-8-13(4)24(27)30-20-10-17-14(5)9-19(31-25(28)18-11-29-16(18)7)21(12(2)3)23(17)22(20)15(6)26/h8,12,17,19-23H,5,9-11H2,1-4,6-7H3/b13-8-/t17-,19+,20-,21+,22-,23+/m0/s1.
What are the key properties of [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate?
[(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate has a molecular weight of 430.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,3aR,4S,5R,7aR)-3-acetyl-2-[(Z)-2-methylbut-2-enoyl]oxy-7-methylidene-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-5-yl] 4-methyl-2H-oxete-3-carboxylate is sourced from PubChem (CID 44559444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).