2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid

C26H34O9 — CID 71171567

IUPAC2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid
SMILESCC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CC[C@@](C)([C@@H](O)c2ccoc2)C1(O)CC(=O)O
InChIInChI=1S/C26H34O9/c1-22(2)16-9-17(27)24(4)15(25(16)13-34-20(30)10-18(25)35-22)5-7-23(3,26(24,32)11-19(28)29)21(31)14-6-8-33-12-14/h6,8,12,15-16,18,21,31-32H,5,7,9-11,13H2,1-4H3,(H,28,29)/t15?,16?,18?,21-,23-,24?,25?,26?/m0/s1
InChIKeyXTZVDOFGSPUSEE-NUOKLGCWSA-N
MW490.55 g/mol
LogP2.64
Rot. Bonds4

About 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid

2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid (PubChem CID 71171567) has the molecular formula C26H34O9 and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid
PubChem CID71171567
Molecular FormulaC26H34O9
Molecular Weight490.55 g/mol
Exact Mass490.22
IUPAC Name2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid
SMILESCC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CC[C@@](C)([C@@H](O)c2ccoc2)C1(O)CC(=O)O
InChIInChI=1S/C26H34O9/c1-22(2)16-9-17(27)24(4)15(25(16)13-34-20(30)10-18(25)35-22)5-7-23(3,26(24,32)11-19(28)29)21(31)14-6-8-33-12-14/h6,8,12,15-16,18,21,31-32H,5,7,9-11,13H2,1-4H3,(H,28,29)/t15?,16?,18?,21-,23-,24?,25?,26?/m0/s1
InChIKeyXTZVDOFGSPUSEE-NUOKLGCWSA-N
XLogP2.64
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid?
The IUPAC name of 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid (CID 71171567) is 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid?
The canonical SMILES for 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid is CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CC[C@@](C)([C@@H](O)c2ccoc2)C1(O)CC(=O)O.
What is the InChIKey of 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid?
The InChIKey is XTZVDOFGSPUSEE-NUOKLGCWSA-N. The full InChI is InChI=1S/C26H34O9/c1-22(2)16-9-17(27)24(4)15(25(16)13-34-20(30)10-18(25)35-22)5-7-23(3,26(24,32)11-19(28)29)21(31)14-6-8-33-12-14/h6,8,12,15-16,18,21,31-32H,5,7,9-11,13H2,1-4H3,(H,28,29)/t15?,16?,18?,21-,23-,24?,25?,26?/m0/s1.
What are the key properties of 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid?
2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid has a molecular weight of 490.55 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-[(S)-furan-3-yl(hydroxy)methyl]-6-hydroxy-5,7,11,11-tetramethyl-8,15-dioxo-12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecan-6-yl]acetic acid is sourced from PubChem (CID 71171567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).