[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate

C23H36O7 — CID 122180070

IUPAC[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(C)(C)[C@H]2CC=C(C)CC2)[C@@H]1OC(C)=O
InChIInChI=1S/C23H36O7/c1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17/h8-9,15,17-20,22,25H,10-12H2,1-7H3/b14-8-/t15-,17+,18+,19+,20-,22+/m1/s1
InChIKeyFEKXOQQBOGOFSV-SRQMRGMMSA-N
MW424.53 g/mol
LogP3.44
Rot. Bonds6

About [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate

[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 122180070) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID122180070
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(C)(C)[C@H]2CC=C(C)CC2)[C@@H]1OC(C)=O
InChIInChI=1S/C23H36O7/c1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17/h8-9,15,17-20,22,25H,10-12H2,1-7H3/b14-8-/t15-,17+,18+,19+,20-,22+/m1/s1
InChIKeyFEKXOQQBOGOFSV-SRQMRGMMSA-N
XLogP3.44
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate (CID 122180070) is [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(C)(C)[C@H]2CC=C(C)CC2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is FEKXOQQBOGOFSV-SRQMRGMMSA-N. The full InChI is InChI=1S/C23H36O7/c1-8-14(3)21(26)29-19-18(25)15(4)27-22(20(19)28-16(5)24)30-23(6,7)17-11-9-13(2)10-12-17/h8-9,15,17-20,22,25H,10-12H2,1-7H3/b14-8-/t15-,17+,18+,19+,20-,22+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate?
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 424.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 122180070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).