[(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate

C24H32O6 — CID 163193676

IUPAC[(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
SMILESC=C1C/C=C/[C@](C)(OC(C)=O)CC[C@@H]2C(C(=O)CC=C(C)C)=CO[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H32O6/c1-15(2)9-10-21(27)20-14-28-23(29-17(4)25)22-16(3)8-7-12-24(6,30-18(5)26)13-11-19(20)22/h7,9,12,14,19,22-23H,3,8,10-11,13H2,1-2,4-6H3/b12-7+/t19-,22+,23+,24+/m1/s1
InChIKeyWNLWGGVNWFODGH-YPNMWTBGSA-N
MW416.51 g/mol
LogP4.57
Rot. Bonds5

About [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate

[(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate (PubChem CID 163193676) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
PubChem CID163193676
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate
SMILESC=C1C/C=C/[C@](C)(OC(C)=O)CC[C@@H]2C(C(=O)CC=C(C)C)=CO[C@@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C24H32O6/c1-15(2)9-10-21(27)20-14-28-23(29-17(4)25)22-16(3)8-7-12-24(6,30-18(5)26)13-11-19(20)22/h7,9,12,14,19,22-23H,3,8,10-11,13H2,1-2,4-6H3/b12-7+/t19-,22+,23+,24+/m1/s1
InChIKeyWNLWGGVNWFODGH-YPNMWTBGSA-N
XLogP4.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate?
The IUPAC name of [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate (CID 163193676) is [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate.
What is the SMILES notation for [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate?
The canonical SMILES for [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate is C=C1C/C=C/[C@](C)(OC(C)=O)CC[C@@H]2C(C(=O)CC=C(C)C)=CO[C@@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate?
The InChIKey is WNLWGGVNWFODGH-YPNMWTBGSA-N. The full InChI is InChI=1S/C24H32O6/c1-15(2)9-10-21(27)20-14-28-23(29-17(4)25)22-16(3)8-7-12-24(6,30-18(5)26)13-11-19(20)22/h7,9,12,14,19,22-23H,3,8,10-11,13H2,1-2,4-6H3/b12-7+/t19-,22+,23+,24+/m1/s1.
What are the key properties of [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate?
[(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate has a molecular weight of 416.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7R,8E,11aR)-7-acetyloxy-7-methyl-11-methylidene-4-(4-methylpent-3-enoyl)-1,4a,5,6,10,11a-hexahydrocyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 163193676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).