2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid

C27H38O12 — CID 178037347

IUPAC2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid
SMILESCOC(=O)CC1C2(C)CC3(O)C(O)(C2O)C(O)C2(O)C(CC(=O)O)C(C)(C(O)c4ccoc4)CCC2(O)C13C
InChIInChI=1S/C27H38O12/c1-21(18(31)13-5-8-39-11-13)6-7-24(34)23(3)14(10-17(30)38-4)22(2)12-25(23,35)27(37,19(22)32)20(33)26(24,36)15(21)9-16(28)29/h5,8,11,14-15,18-20,31-37H,6-7,9-10,12H2,1-4H3,(H,28,29)
InChIKeyHCECINWGVLOSSG-UHFFFAOYSA-N
MW554.59 g/mol
LogP-0.53
Rot. Bonds6

About 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid

2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid (PubChem CID 178037347) has the molecular formula C27H38O12 and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid.

Molecular Properties

Compound Name2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid
PubChem CID178037347
Molecular FormulaC27H38O12
Molecular Weight554.59 g/mol
Exact Mass554.24
IUPAC Name2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid
SMILESCOC(=O)CC1C2(C)CC3(O)C(O)(C2O)C(O)C2(O)C(CC(=O)O)C(C)(C(O)c4ccoc4)CCC2(O)C13C
InChIInChI=1S/C27H38O12/c1-21(18(31)13-5-8-39-11-13)6-7-24(34)23(3)14(10-17(30)38-4)22(2)12-25(23,35)27(37,19(22)32)20(33)26(24,36)15(21)9-16(28)29/h5,8,11,14-15,18-20,31-37H,6-7,9-10,12H2,1-4H3,(H,28,29)
InChIKeyHCECINWGVLOSSG-UHFFFAOYSA-N
XLogP-0.53
TPSA218.35 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 5-0.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid?
The IUPAC name of 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid (CID 178037347) is 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid.
What is the SMILES notation for 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid?
The canonical SMILES for 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid is COC(=O)CC1C2(C)CC3(O)C(O)(C2O)C(O)C2(O)C(CC(=O)O)C(C)(C(O)c4ccoc4)CCC2(O)C13C.
What is the InChIKey of 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid?
The InChIKey is HCECINWGVLOSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O12/c1-21(18(31)13-5-8-39-11-13)6-7-24(34)23(3)14(10-17(30)38-4)22(2)12-25(23,35)27(37,19(22)32)20(33)26(24,36)15(21)9-16(28)29/h5,8,11,14-15,18-20,31-37H,6-7,9-10,12H2,1-4H3,(H,28,29).
What are the key properties of 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid?
2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid has a molecular weight of 554.59 g/mol, XLogP of -0.53, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[furan-3-yl(hydroxy)methyl]-2,7,8,9,10,13-hexahydroxy-14-(2-methoxy-2-oxoethyl)-1,5,11-trimethyl-6-tetracyclo[9.2.1.02,7.09,13]tetradecanyl]acetic acid is sourced from PubChem (CID 178037347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).