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

C26H36O8 — CID 54586242

IUPAC[(1R,4aS,7Z,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C1C[C@@H](O)/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/C26H36O8/c1-14(2)10-23(32-17(5)27)25(33-18(6)28)22-13-31-26(34-19(7)29)24-16(4)12-20(30)11-15(3)8-9-21(22)24/h10-11,13,20-21,23-26,30H,4,8-9,12H2,1-3,5-7H3/b15-11-/t20-,21+,23-,24-,25+,26+/m0/s1
InChIKeyBVHUFJCFOXAURN-AJLDZXTQSA-N
MW476.57 g/mol
LogP3.90
Rot. Bonds6

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

[(1R,4aS,7Z,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (PubChem CID 54586242) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(1R,4aS,7Z,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-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,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
PubChem CID54586242
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name[(1R,4aS,7Z,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate
SMILESC=C1C[C@@H](O)/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/C26H36O8/c1-14(2)10-23(32-17(5)27)25(33-18(6)28)22-13-31-26(34-19(7)29)24-16(4)12-20(30)11-15(3)8-9-21(22)24/h10-11,13,20-21,23-26,30H,4,8-9,12H2,1-3,5-7H3/b15-11-/t20-,21+,23-,24-,25+,26+/m0/s1
InChIKeyBVHUFJCFOXAURN-AJLDZXTQSA-N
XLogP3.90
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,4aS,7Z,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-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,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-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,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate (CID 54586242) is [(1R,4aS,7Z,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-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,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-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,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is C=C1C[C@@H](O)/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,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
The InChIKey is BVHUFJCFOXAURN-AJLDZXTQSA-N. The full InChI is InChI=1S/C26H36O8/c1-14(2)10-23(32-17(5)27)25(33-18(6)28)22-13-31-26(34-19(7)29)24-16(4)12-20(30)11-15(3)8-9-21(22)24/h10-11,13,20-21,23-26,30H,4,8-9,12H2,1-3,5-7H3/b15-11-/t20-,21+,23-,24-,25+,26+/m0/s1.
What are the key properties of [(1R,4aS,7Z,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate?
[(1R,4aS,7Z,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate has a molecular weight of 476.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,7Z,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-9-hydroxy-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-1-yl] acetate is sourced from PubChem (CID 54586242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).