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

C26H36O7 — CID 54585298

IUPAC[(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H36O7/c1-15(2)13-23(31-18(5)27)25(32-19(6)28)22-14-30-26(33-20(7)29)24-17(4)10-8-9-16(3)11-12-21(22)24/h9,13-14,21,23-26H,4,8,10-12H2,1-3,5-7H3/b16-9-/t21-,23+,24+,25-,26-/m1/s1
InChIKeyAKSALEFCWBDVLE-VZDMNDDISA-N
MW460.57 g/mol
LogP4.93
Rot. Bonds6

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

[(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (PubChem CID 54585298) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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[(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
PubChem CID54585298
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C26H36O7/c1-15(2)13-23(31-18(5)27)25(32-19(6)28)22-14-30-26(33-20(7)29)24-17(4)10-8-9-16(3)11-12-21(22)24/h9,13-14,21,23-26H,4,8,10-12H2,1-3,5-7H3/b16-9-/t21-,23+,24+,25-,26-/m1/s1
InChIKeyAKSALEFCWBDVLE-VZDMNDDISA-N
XLogP4.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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 [(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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 [(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (CID 54585298) is [(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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 [(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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 [(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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 AKSALEFCWBDVLE-VZDMNDDISA-N. The full InChI is InChI=1S/C26H36O7/c1-15(2)13-23(31-18(5)27)25(32-19(6)28)22-14-30-26(33-20(7)29)24-17(4)10-8-9-16(3)11-12-21(22)24/h9,13-14,21,23-26H,4,8,10-12H2,1-3,5-7H3/b16-9-/t21-,23+,24+,25-,26-/m1/s1.
What are the key properties of [(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
[(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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 460.57 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,7Z,11aR)-4-[(1R,2S)-1,2-diacetyloxy-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 54585298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).