(6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid

C16H26O7 — CID 45049544

IUPAC(6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid
SMILESCC1(C)C2CCC1(C)C(O[C@@H]1OC(C(=O)O)C(O)C(O)C1O)C2
InChIInChI=1S/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)/t7?,8?,9?,10?,11?,12?,14-,16?/m1/s1
InChIKeyNTOYHCBJHFKMNC-GOXGOXGVSA-N
MW330.38 g/mol
LogP0.11
Rot. Bonds3

About (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid

(6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid (PubChem CID 45049544) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid
PubChem CID45049544
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid
SMILESCC1(C)C2CCC1(C)C(O[C@@H]1OC(C(=O)O)C(O)C(O)C1O)C2
InChIInChI=1S/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)/t7?,8?,9?,10?,11?,12?,14-,16?/m1/s1
InChIKeyNTOYHCBJHFKMNC-GOXGOXGVSA-N
XLogP0.11
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3R,4R,5R)-2-(hydroxymethyl)-5-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxolane-3,4-diol
CID 101214487
(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
CID 101328279
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CID 170919898
(Z)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]but-2-enoic acid
CID 94860445
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-carboxy-3,5,6-trihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171125578
(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91851238
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352

Frequently Asked Questions

What is the IUPAC name of (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid?
The IUPAC name of (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid (CID 45049544) is (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid.
What is the SMILES notation for (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid?
The canonical SMILES for (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid is CC1(C)C2CCC1(C)C(O[C@@H]1OC(C(=O)O)C(O)C(O)C1O)C2.
What is the InChIKey of (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid?
The InChIKey is NTOYHCBJHFKMNC-GOXGOXGVSA-N. The full InChI is InChI=1S/C16H26O7/c1-15(2)7-4-5-16(15,3)8(6-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h7-12,14,17-19H,4-6H2,1-3H3,(H,20,21)/t7?,8?,9?,10?,11?,12?,14-,16?/m1/s1.
What are the key properties of (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid?
(6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3,4,5-trihydroxy-6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 45049544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).