(1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid

C16H26O4 — CID 139120346

IUPAC(1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid
SMILESC[C@@H]1CCC[C@@H](C)C12O[C@]1(CO)CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H26O4/c1-11-5-3-6-12(2)16(11)15(13(18)19)8-4-7-14(9-15,10-17)20-16/h11-12,17H,3-10H2,1-2H3,(H,18,19)/t11-,12-,14-,15+/m1/s1
InChIKeyCSKIBAMGNPXINQ-GBOPCIDUSA-N
MW282.38 g/mol
LogP2.59
Rot. Bonds2

About (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid

(1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid (PubChem CID 139120346) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid
PubChem CID139120346
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid
SMILESC[C@@H]1CCC[C@@H](C)C12O[C@]1(CO)CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H26O4/c1-11-5-3-6-12(2)16(11)15(13(18)19)8-4-7-14(9-15,10-17)20-16/h11-12,17H,3-10H2,1-2H3,(H,18,19)/t11-,12-,14-,15+/m1/s1
InChIKeyCSKIBAMGNPXINQ-GBOPCIDUSA-N
XLogP2.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid with MolForge

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Related Compounds

sodium 2-[(2'S,3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetate
CID 23683211
2-[(2'R,3S,4S,4aS,7S,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 44400290
LAGOCHILIN_met007
CID 7061078
paralemnolide A
CID 163011182
(3R)-3-[(1S)-2-[(1R,2S,3S,4aR,6S,8aS)-2,3,6-trihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]oxolan-2-one
CID 162865903
2-[(2'S,3S,4R,7R,8R,8aS)-3-hydroxy-2',4-bis(hydroxymethyl)-4,7,8a-trimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid
CID 16394720
(1R*, 5R*)-7,7-diethylnyl-5-hydroxymethyl-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 11557705
(4R*, 5R*, 7S*)-4-ethyl-4,7-dihidroxy-7-hydroxymethyl-2-oxa-spiro[4.5]decan-1-one
CID 11658796
7,7-Di(cyclobutyl)-5-(hydroxymethyl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 90712969
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclopentane]-1-carboxylic acid
CID 91440954
methyl (1aS,2S,2aS,6aS,7R,7aR)-2-hydroxy-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene-7-carboxylate
CID 134872616
(1R,4S,6R,7S,9R,10S,13S)-6,7,16-trihydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 135035536

Frequently Asked Questions

What is the IUPAC name of (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid?
The IUPAC name of (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid (CID 139120346) is (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid.
What is the SMILES notation for (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid?
The canonical SMILES for (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid is C[C@@H]1CCC[C@@H](C)C12O[C@]1(CO)CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid?
The InChIKey is CSKIBAMGNPXINQ-GBOPCIDUSA-N. The full InChI is InChI=1S/C16H26O4/c1-11-5-3-6-12(2)16(11)15(13(18)19)8-4-7-14(9-15,10-17)20-16/h11-12,17H,3-10H2,1-2H3,(H,18,19)/t11-,12-,14-,15+/m1/s1.
What are the key properties of (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid?
(1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2'R,5R,6'R)-5-(hydroxymethyl)-2',6'-dimethylspiro[6-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-1-carboxylic acid is sourced from PubChem (CID 139120346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).