[(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate

C17H28O6 — CID 156582571

IUPAC[(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1CCC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCC)O[C@]12O
InChIInChI=1S/C17H28O6/c1-4-7-12-15(19)14(18)11-8-6-9-13(17(11,21)23-12)22-16(20)10(3)5-2/h5,11-15,18-19,21H,4,6-9H2,1-3H3/t11-,12-,13+,14-,15-,17+/m1/s1
InChIKeyUUXXSFORGROBMR-QWCKYMPWSA-N
MW328.41 g/mol
LogP1.27
Rot. Bonds4

About [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate

[(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate (PubChem CID 156582571) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate
PubChem CID156582571
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name[(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1CCC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCC)O[C@]12O
InChIInChI=1S/C17H28O6/c1-4-7-12-15(19)14(18)11-8-6-9-13(17(11,21)23-12)22-16(20)10(3)5-2/h5,11-15,18-19,21H,4,6-9H2,1-3H3/t11-,12-,13+,14-,15-,17+/m1/s1
InChIKeyUUXXSFORGROBMR-QWCKYMPWSA-N
XLogP1.27
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163052462
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
CID 102185374
[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790
(cyclohexylamino) 2-methylpent-2-enoate
CID 174632655
oxiran-2-yl (E)-2-methylbut-2-enoate
CID 151801288
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991355
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991356
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate?
The IUPAC name of [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate (CID 156582571) is [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1CCC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CCC)O[C@]12O.
What is the InChIKey of [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate?
The InChIKey is UUXXSFORGROBMR-QWCKYMPWSA-N. The full InChI is InChI=1S/C17H28O6/c1-4-7-12-15(19)14(18)11-8-6-9-13(17(11,21)23-12)22-16(20)10(3)5-2/h5,11-15,18-19,21H,4,6-9H2,1-3H3/t11-,12-,13+,14-,15-,17+/m1/s1.
What are the key properties of [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate?
[(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,4aR,8S,8aS)-3,4,8a-trihydroxy-2-propyl-2,3,4,4a,5,6,7,8-octahydrochromen-8-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 156582571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).