(Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid

C25H38O9 — CID 16681233

IUPAC(Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid
SMILESCC1=C[C@@H](C2=C(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@@H](/C=C(/C)C(=O)O)OC1
InChIInChI=1S/C25H38O9/c1-12-8-15(16(32-11-12)9-14(3)23(30)31)19-13(2)6-7-18(25(19,4)5)34-24-22(29)21(28)20(27)17(10-26)33-24/h8-9,15-18,20-22,24,26-29H,6-7,10-11H2,1-5H3,(H,30,31)/b14-9-/t15-,16-,17-,18+,20-,21+,22-,24+/m1/s1
InChIKeyFZWWJIXYNHHIJI-OFULADLDSA-N
MW482.57 g/mol
LogP1.30
Rot. Bonds6

About (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid

(Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid (PubChem CID 16681233) has the molecular formula C25H38O9 and a molecular weight of 482.57 g/mol. Its IUPAC name is (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid
PubChem CID16681233
Molecular FormulaC25H38O9
Molecular Weight482.57 g/mol
Exact Mass482.25
IUPAC Name(Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid
SMILESCC1=C[C@@H](C2=C(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@@H](/C=C(/C)C(=O)O)OC1
InChIInChI=1S/C25H38O9/c1-12-8-15(16(32-11-12)9-14(3)23(30)31)19-13(2)6-7-18(25(19,4)5)34-24-22(29)21(28)20(27)17(10-26)33-24/h8-9,15-18,20-22,24,26-29H,6-7,10-11H2,1-5H3,(H,30,31)/b14-9-/t15-,16-,17-,18+,20-,21+,22-,24+/m1/s1
InChIKeyFZWWJIXYNHHIJI-OFULADLDSA-N
XLogP1.30
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid (CID 16681233) is (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid is CC1=C[C@@H](C2=C(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@@H](/C=C(/C)C(=O)O)OC1.
What is the InChIKey of (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid?
The InChIKey is FZWWJIXYNHHIJI-OFULADLDSA-N. The full InChI is InChI=1S/C25H38O9/c1-12-8-15(16(32-11-12)9-14(3)23(30)31)19-13(2)6-7-18(25(19,4)5)34-24-22(29)21(28)20(27)17(10-26)33-24/h8-9,15-18,20-22,24,26-29H,6-7,10-11H2,1-5H3,(H,30,31)/b14-9-/t15-,16-,17-,18+,20-,21+,22-,24+/m1/s1.
What are the key properties of (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid?
(Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid has a molecular weight of 482.57 g/mol, XLogP of 1.30, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-[(2R,3S)-5-methyl-3-[(5S)-2,6,6-trimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]-3,6-dihydro-2H-pyran-2-yl]prop-2-enoic acid is sourced from PubChem (CID 16681233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).