[(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate

C24H34O5 — CID 162900389

IUPAC[(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-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@H](CC=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C24H34O5/c1-15(2)10-13-22(28-18(5)25)21-14-27-24(29-19(6)26)23-17(4)9-7-8-16(3)11-12-20(21)23/h8,10,14,20,22-24H,4,7,9,11-13H2,1-3,5-6H3/b16-8-/t20-,22-,23+,24-/m0/s1
InChIKeyTVJNNVZCBNICJU-COFJRJLSSA-N
MW402.53 g/mol
LogP5.39
Rot. Bonds5

About [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate

[(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (PubChem CID 162900389) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
PubChem CID162900389
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-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@H](CC=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12
InChIInChI=1S/C24H34O5/c1-15(2)10-13-22(28-18(5)25)21-14-27-24(29-19(6)26)23-17(4)9-7-8-16(3)11-12-20(21)23/h8,10,14,20,22-24H,4,7,9,11-13H2,1-3,5-6H3/b16-8-/t20-,22-,23+,24-/m0/s1
InChIKeyTVJNNVZCBNICJU-COFJRJLSSA-N
XLogP5.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The IUPAC name of [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (CID 162900389) is [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate.
What is the SMILES notation for [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The canonical SMILES for [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-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@H](CC=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The InChIKey is TVJNNVZCBNICJU-COFJRJLSSA-N. The full InChI is InChI=1S/C24H34O5/c1-15(2)10-13-22(28-18(5)25)21-14-27-24(29-19(6)26)23-17(4)9-7-8-16(3)11-12-20(21)23/h8,10,14,20,22-24H,4,7,9,11-13H2,1-3,5-6H3/b16-8-/t20-,22-,23+,24-/m0/s1.
What are the key properties of [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
[(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,7Z,11aS)-4-[(1S)-1-acetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 162900389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).