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

C23H30O5 — CID 162934658

IUPAC[(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C=CC[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C23H30O5/c1-6-7-11-21(27-17(4)24)20-14-26-23(28-18(5)25)22-16(3)10-8-9-15(2)12-13-19(20)22/h7,9,14,19,21-23H,1,3,8,10-13H2,2,4-5H3/b15-9+/t19-,21+,22+,23-/m1/s1
InChIKeyWIOGVNILWQDVPU-DFANHVCBSA-N
MW386.49 g/mol
LogP4.76
Rot. Bonds5

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

[(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (PubChem CID 162934658) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-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-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
PubChem CID162934658
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name[(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C=CC[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12
InChIInChI=1S/C23H30O5/c1-6-7-11-21(27-17(4)24)20-14-26-23(28-18(5)25)22-16(3)10-8-9-15(2)12-13-19(20)22/h7,9,14,19,21-23H,1,3,8,10-13H2,2,4-5H3/b15-9+/t19-,21+,22+,23-/m1/s1
InChIKeyWIOGVNILWQDVPU-DFANHVCBSA-N
XLogP4.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate with MolForge

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Related Compounds

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[(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
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[(1R,4aS,7E,11aR)-4-(1-acetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
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[(E,5S)-5-[(1R,4aS,7E,11aR)-1-acetyloxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-4-yl]-5-acetyloxy-2-methylpent-2-enyl] acetate
CID 20056390

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-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-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (CID 162934658) is [(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-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-[(1S)-1-acetyloxypenta-3,4-dienyl]-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-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is C=C=CC[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CC/C=C(\C)CC[C@H]12.
What is the InChIKey of [(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The InChIKey is WIOGVNILWQDVPU-DFANHVCBSA-N. The full InChI is InChI=1S/C23H30O5/c1-6-7-11-21(27-17(4)24)20-14-26-23(28-18(5)25)22-16(3)10-8-9-15(2)12-13-19(20)22/h7,9,14,19,21-23H,1,3,8,10-13H2,2,4-5H3/b15-9+/t19-,21+,22+,23-/m1/s1.
What are the key properties of [(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
[(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate has a molecular weight of 386.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,7E,11aR)-4-[(1S)-1-acetyloxypenta-3,4-dienyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 162934658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).