(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate

C34H54O9 — CID 139120337

IUPAC(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate
SMILESO.O=C(O)[C@@]12CCC[C@@](CO)(C1)OC21C2CCCC1CCC2.O=C(O)[C@]12CCC[C@](CO)(C1)OC21C2CCCC1CCC2
InChIInChI=1S/2C17H26O4.H2O/c2*18-11-15-8-3-9-16(10-15,14(19)20)17(21-15)12-4-1-5-13(17)7-2-6-12;/h2*12-13,18H,1-11H2,(H,19,20);1H2/t2*12?,13?,15-,16+,17?;/m10./s1
InChIKeyISGJKRPCGSHGQI-SRCJYZTQSA-N
MW606.80 g/mol
LogP4.64
Rot. Bonds4

About (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate

(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate (PubChem CID 139120337) has the molecular formula C34H54O9 and a molecular weight of 606.80 g/mol. Its IUPAC name is (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate.

Molecular Properties

Compound Name(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate
PubChem CID139120337
Molecular FormulaC34H54O9
Molecular Weight606.80 g/mol
Exact Mass606.38
IUPAC Name(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate
SMILESO.O=C(O)[C@@]12CCC[C@@](CO)(C1)OC21C2CCCC1CCC2.O=C(O)[C@]12CCC[C@](CO)(C1)OC21C2CCCC1CCC2
InChIInChI=1S/2C17H26O4.H2O/c2*18-11-15-8-3-9-16(10-15,14(19)20)17(21-15)12-4-1-5-13(17)7-2-6-12;/h2*12-13,18H,1-11H2,(H,19,20);1H2/t2*12?,13?,15-,16+,17?;/m10./s1
InChIKeyISGJKRPCGSHGQI-SRCJYZTQSA-N
XLogP4.64
TPSA165.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.80
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate with MolForge

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Related Compounds

(1R,5R)-spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1,5-dicarboxylic acid
CID 139040007
(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
CID 139120334
(1R,5R)-5-(hydroxymethyl)-7,7-di(propan-2-yl)-6-oxabicyclo[3.2.1]octane-1-carboxylic acid
CID 139120344
5-(Hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid
CID 101522739
(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
CID 139120335
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,2'-adamantane]-1-carboxylic acid
CID 139120336
(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid
CID 139120338
(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid
CID 139120339

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate?
The IUPAC name of (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate (CID 139120337) is (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate.
What is the SMILES notation for (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate?
The canonical SMILES for (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate is O.O=C(O)[C@@]12CCC[C@@](CO)(C1)OC21C2CCCC1CCC2.O=C(O)[C@]12CCC[C@](CO)(C1)OC21C2CCCC1CCC2.
What is the InChIKey of (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate?
The InChIKey is ISGJKRPCGSHGQI-SRCJYZTQSA-N. The full InChI is InChI=1S/2C17H26O4.H2O/c2*18-11-15-8-3-9-16(10-15,14(19)20)17(21-15)12-4-1-5-13(17)7-2-6-12;/h2*12-13,18H,1-11H2,(H,19,20);1H2/t2*12?,13?,15-,16+,17?;/m10./s1.
What are the key properties of (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate?
(1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate has a molecular weight of 606.80 g/mol, XLogP of 4.64, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;(1R,5R)-5-(hydroxymethyl)spiro[6-oxabicyclo[3.2.1]octane-7,9'-bicyclo[3.3.1]nonane]-1-carboxylic acid;hydrate is sourced from PubChem (CID 139120337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).