[(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] 3-methylbut-2-enoate

C23H36O7 — CID 122180069

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] 3-methylbut-2-enoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)(C)[C@H]2CC=C(C)CC2)O[C@H](C)[C@H](O)[C@@H]1OC(=O)C=C(C)C
InChIInChI=1S/C23H36O7/c1-13(2)12-18(25)29-20-19(26)15(4)27-22(21(20)28-16(5)24)30-23(6,7)17-10-8-14(3)9-11-17/h8,12,15,17,19-22,26H,9-11H2,1-7H3/t15-,17+,19+,20+,21-,22+/m1/s1
InChIKeyOWFNCOMYPJMMPG-CIKNZCACSA-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] 3-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] 3-methylbut-2-enoate (PubChem CID 122180069) 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] 3-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] 3-methylbut-2-enoate
PubChem CID122180069
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] 3-methylbut-2-enoate
SMILESCC(=O)O[C@H]1[C@H](OC(C)(C)[C@H]2CC=C(C)CC2)O[C@H](C)[C@H](O)[C@@H]1OC(=O)C=C(C)C
InChIInChI=1S/C23H36O7/c1-13(2)12-18(25)29-20-19(26)15(4)27-22(21(20)28-16(5)24)30-23(6,7)17-10-8-14(3)9-11-17/h8,12,15,17,19-22,26H,9-11H2,1-7H3/t15-,17+,19+,20+,21-,22+/m1/s1
InChIKeyOWFNCOMYPJMMPG-CIKNZCACSA-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'}

Analyze [(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] 3-methylbut-2-enoate with MolForge

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Related Compounds

Npc15343
CID 14610541
Capsianoside I
CID 56776259
Cuniloside
CID 51136390
Npc329188
CID 131752058
Capsianoside IV
CID 131751076
(1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-Pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.04,9]tetracos-12-en-11-one
CID 56776281
(2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 57384017
Formamicin
CID 6474935
Terpineol-O-glucopyranoside
CID 170151
Capsianoside V
CID 14610543
2-(Hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol
CID 73745655
Perilloside B
CID 73815069

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] 3-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] 3-methylbut-2-enoate (CID 122180069) 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] 3-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] 3-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] 3-methylbut-2-enoate is CC(=O)O[C@H]1[C@H](OC(C)(C)[C@H]2CC=C(C)CC2)O[C@H](C)[C@H](O)[C@@H]1OC(=O)C=C(C)C.
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] 3-methylbut-2-enoate?
The InChIKey is OWFNCOMYPJMMPG-CIKNZCACSA-N. The full InChI is InChI=1S/C23H36O7/c1-13(2)12-18(25)29-20-19(26)15(4)27-22(21(20)28-16(5)24)30-23(6,7)17-10-8-14(3)9-11-17/h8,12,15,17,19-22,26H,9-11H2,1-7H3/t15-,17+,19+,20+,21-,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] 3-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] 3-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] 3-methylbut-2-enoate is sourced from PubChem (CID 122180069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).