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

C16H24O8 — CID 10969977

IUPAC(E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(C(O)C/C=C/C(=O)O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C16H24O8/c1-14(2)21-9-8-20-16(10(17)6-5-7-11(18)19)13(12(9)22-14)23-15(3,4)24-16/h5,7,9-10,12-13,17H,6,8H2,1-4H3,(H,18,19)/b7-5+/t9-,10?,12-,13+,16+/m1/s1
InChIKeyMSGMRZBGAAVSCD-IHYHWJQRSA-N
MW344.36 g/mol
LogP0.78
Rot. Bonds4

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

(E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid (PubChem CID 10969977) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is (E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid
PubChem CID10969977
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name(E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(C(O)C/C=C/C(=O)O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C16H24O8/c1-14(2)21-9-8-20-16(10(17)6-5-7-11(18)19)13(12(9)22-14)23-15(3,4)24-16/h5,7,9-10,12-13,17H,6,8H2,1-4H3,(H,18,19)/b7-5+/t9-,10?,12-,13+,16+/m1/s1
InChIKeyMSGMRZBGAAVSCD-IHYHWJQRSA-N
XLogP0.78
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(2E,9R)-9-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-2-decenoic acid
CID 86289666
(2E,11R)-11-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-dodecenoic acid
CID 86289690
(2E,12R)-12-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-2-tridecenoic acid
CID 86289692
(2E,13R)-13-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-tetradecenoic acid
CID 86289694
(2E,14R)-14-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-pentadecenoic acid
CID 86289696
(2E)-9-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-nonenoic acid
CID 86289769
(2E)-10-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-2-decenoic acid
CID 86289775
(2E)-11-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]undec-2-enoic acid
CID 86289777
(2E)-12-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-dodecenoic acid
CID 86289779
(2E)-13-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]tridec-2-enoic acid
CID 86289781
(2E)-14-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-tetradecenoic acid
CID 86289783
(2E)-15-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-2-pentadecenoic acid
CID 86289785

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid?
The IUPAC name of (E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid (CID 10969977) is (E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid.
What is the SMILES notation for (E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid?
The canonical SMILES for (E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(C(O)C/C=C/C(=O)O)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid?
The InChIKey is MSGMRZBGAAVSCD-IHYHWJQRSA-N. The full InChI is InChI=1S/C16H24O8/c1-14(2)21-9-8-20-16(10(17)6-5-7-11(18)19)13(12(9)22-14)23-15(3,4)24-16/h5,7,9-10,12-13,17H,6,8H2,1-4H3,(H,18,19)/b7-5+/t9-,10?,12-,13+,16+/m1/s1.
What are the key properties of (E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid?
(E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid has a molecular weight of 344.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-5-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]pent-2-enoic acid is sourced from PubChem (CID 10969977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).