[(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate

C26H36O9 — CID 54585299

IUPAC[(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
SMILESC=C1CC[C@H](OO)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/C26H36O9/c1-14(2)12-23(32-17(5)27)25(33-18(6)28)21-13-31-26(34-19(7)29)24-16(4)9-11-22(35-30)15(3)8-10-20(21)24/h12-13,20,22-26,30H,3-4,8-11H2,1-2,5-7H3/t20-,22+,23+,24+,25-,26-/m1/s1
InChIKeyHVAHZTRJIMZNBH-GHBIRHKFSA-N
MW492.57 g/mol
LogP4.40
Rot. Bonds7

About [(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate

[(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate (PubChem CID 54585299) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is [(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
PubChem CID54585299
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Name[(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
SMILESC=C1CC[C@H](OO)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/C26H36O9/c1-14(2)12-23(32-17(5)27)25(33-18(6)28)21-13-31-26(34-19(7)29)24-16(4)9-11-22(35-30)15(3)8-10-20(21)24/h12-13,20,22-26,30H,3-4,8-11H2,1-2,5-7H3/t20-,22+,23+,24+,25-,26-/m1/s1
InChIKeyHVAHZTRJIMZNBH-GHBIRHKFSA-N
XLogP4.40
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate with MolForge

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Related Compounds

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CID 44605892
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CID 46186997
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CID 44559895
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CID 54585298
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CID 54586242
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CID 21603663
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CID 20056390
CID 20056390

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate?
The IUPAC name of [(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate (CID 54585299) is [(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate.
What is the SMILES notation for [(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate?
The canonical SMILES for [(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate is C=C1CC[C@H](OO)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,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate?
The InChIKey is HVAHZTRJIMZNBH-GHBIRHKFSA-N. The full InChI is InChI=1S/C26H36O9/c1-14(2)12-23(32-17(5)27)25(33-18(6)28)21-13-31-26(34-19(7)29)24-16(4)9-11-22(35-30)15(3)8-10-20(21)24/h12-13,20,22-26,30H,3-4,8-11H2,1-2,5-7H3/t20-,22+,23+,24+,25-,26-/m1/s1.
What are the key properties of [(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate?
[(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate has a molecular weight of 492.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,8S,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8-hydroperoxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 54585299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).