[(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate

C24H34O6 — CID 23655342

IUPAC[(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C1CC/C=C(\C)CC[C@@H]2C(C(CC3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H34O6/c1-14-8-7-9-15(2)22-18(11-10-14)19(13-27-23(22)29-17(4)26)20(28-16(3)25)12-21-24(5,6)30-21/h8,13,18,20-23H,2,7,9-12H2,1,3-6H3/b14-8+/t18-,20?,21?,22+,23-/m1/s1
InChIKeyHYWGXXPXYSEUFQ-OWOWRESQSA-N
MW418.53 g/mol
LogP4.60
Rot. Bonds5

About [(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate

[(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (PubChem CID 23655342) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
PubChem CID23655342
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C1CC/C=C(\C)CC[C@@H]2C(C(CC3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H34O6/c1-14-8-7-9-15(2)22-18(11-10-14)19(13-27-23(22)29-17(4)26)20(28-16(3)25)12-21-24(5,6)30-21/h8,13,18,20-23H,2,7,9-12H2,1,3-6H3/b14-8+/t18-,20?,21?,22+,23-/m1/s1
InChIKeyHYWGXXPXYSEUFQ-OWOWRESQSA-N
XLogP4.60
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The IUPAC name of [(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (CID 23655342) is [(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate.
What is the SMILES notation for [(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The canonical SMILES for [(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is C=C1CC/C=C(\C)CC[C@@H]2C(C(CC3OC3(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The InChIKey is HYWGXXPXYSEUFQ-OWOWRESQSA-N. The full InChI is InChI=1S/C24H34O6/c1-14-8-7-9-15(2)22-18(11-10-14)19(13-27-23(22)29-17(4)26)20(28-16(3)25)12-21-24(5,6)30-21/h8,13,18,20-23H,2,7,9-12H2,1,3-6H3/b14-8+/t18-,20?,21?,22+,23-/m1/s1.
What are the key properties of [(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
[(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate has a molecular weight of 418.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,7E,11aR)-4-[1-acetyloxy-2-(3,3-dimethyloxiran-2-yl)ethyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 23655342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).