(2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid

C17H26O8 — CID 11046553

IUPAC(2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid
SMILESC=C(C)[C@@H](C(=O)O)[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H26O8/c1-7(2)8(14(19)20)9(18)10-11-12(23-16(3,4)22-11)13-15(21-10)25-17(5,6)24-13/h8-13,15,18H,1H2,2-6H3,(H,19,20)/t8-,9-,10-,11+,12+,13-,15-/m1/s1
InChIKeyMTSWDUMMFJNKPT-TVOPQIJMSA-N
MW358.39 g/mol
LogP1.02
Rot. Bonds4

About (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid

(2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid (PubChem CID 11046553) has the molecular formula C17H26O8 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name(2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid
PubChem CID11046553
Molecular FormulaC17H26O8
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name(2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid
SMILESC=C(C)[C@@H](C(=O)O)[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H26O8/c1-7(2)8(14(19)20)9(18)10-11-12(23-16(3,4)22-11)13-15(21-10)25-17(5,6)24-13/h8-13,15,18H,1H2,2-6H3,(H,19,20)/t8-,9-,10-,11+,12+,13-,15-/m1/s1
InChIKeyMTSWDUMMFJNKPT-TVOPQIJMSA-N
XLogP1.02
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid with MolForge

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Related Compounds

(2S,3R)-2-[(14S)-14-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]-4-methylidene-5-oxooxolane-3-carboxylic acid
CID 162958063
4H-Furo[2,3-b]pyran-4-one, hexahydro-3a,5-dihydroxy-6-(hydroxymethyl)-3-(6-hydroxy-5-methyl-1-methylenehexyl)-, (3S,5R,6R,7aR)-
CID 509254
(18S)-18-O-b-D-Glucopyranoside of protoconstipaticacid
CID 101047257
(18S)-18-O-a-D-Arabinofuranosyl-(1-6)-b-D-glucopyranosideof protoconstipatic acid
CID 101047261
(18R)-18-O-b-D-Glucopyranoside of murolic acid
CID 101047262
18-O-b-D-apiofuranosyl-(1-6)-b-D-glucopyranoside ofallo-murolic acid
CID 101047263
(18S)-18-O-b-D-Apiofuranosyl-(1-4)-b-D-glucopyranosideof protoconstipatic acid
CID 139585405
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4S)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate
CID 162998569
[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(4R)-4-methyl-6-[(2R,3R)-4-methylidene-5-oxo-2-(2-oxopropyl)oxolan-3-yl]-5-oxohexoxy]oxan-2-yl]methyl acetate
CID 162998570
6-O-decanoyl-3,4-di-O-isobutyrylsucrose
CID 194717
propan-2-yl (3R)-2-oxo-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]hex-5-enoate
CID 11958274
ethyl 2-[(3aS,6S,7S,7aR)-6-[2-(2-ethoxy-2-oxoethyl)-2-methyl-1,3-dioxolan-4-yl]-7-hydroxy-2-methyl-5-(2-methylprop-2-enoyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]acetate
CID 88971732

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid?
The IUPAC name of (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid (CID 11046553) is (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid.
What is the SMILES notation for (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid?
The canonical SMILES for (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid is C=C(C)[C@@H](C(=O)O)[C@@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid?
The InChIKey is MTSWDUMMFJNKPT-TVOPQIJMSA-N. The full InChI is InChI=1S/C17H26O8/c1-7(2)8(14(19)20)9(18)10-11-12(23-16(3,4)22-11)13-15(21-10)25-17(5,6)24-13/h8-13,15,18H,1H2,2-6H3,(H,19,20)/t8-,9-,10-,11+,12+,13-,15-/m1/s1.
What are the key properties of (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid?
(2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid has a molecular weight of 358.39 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(R)-hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-3-methylbut-3-enoic acid is sourced from PubChem (CID 11046553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).