(5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one

C18H28O7 — CID 57175700

IUPAC(5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one
SMILESCC1(C)OC(C2C(C(O)[C@H]3CCC(=O)O3)C23CCCCC3)C(O)(O)O1
InChIInChI=1S/C18H28O7/c1-16(2)24-15(18(21,22)25-16)13-12(17(13)8-4-3-5-9-17)14(20)10-6-7-11(19)23-10/h10,12-15,20-22H,3-9H2,1-2H3/t10-,12?,13?,14?,15?/m1/s1
InChIKeyNSNLOONOOHSBOM-CZSKLPPPSA-N
MW356.42 g/mol
LogP1.04
Rot. Bonds3

About (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one

(5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one (PubChem CID 57175700) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one
PubChem CID57175700
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name(5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one
SMILESCC1(C)OC(C2C(C(O)[C@H]3CCC(=O)O3)C23CCCCC3)C(O)(O)O1
InChIInChI=1S/C18H28O7/c1-16(2)24-15(18(21,22)25-16)13-12(17(13)8-4-3-5-9-17)14(20)10-6-7-11(19)23-10/h10,12-15,20-22H,3-9H2,1-2H3/t10-,12?,13?,14?,15?/m1/s1
InChIKeyNSNLOONOOHSBOM-CZSKLPPPSA-N
XLogP1.04
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxaspiro[2.4]heptan-4-one
CID 11769794
Cyclohexyl 3-(2-hydroperoxy-1-hydroxy-2-methylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 21895915
Cyclohexyl 3-(1,2-dihydroxy-2-methylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 21895927
Methyl 3-(2-ethoxy-1-hydroxypropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 21895929
(5-Methyl-2-propan-2-ylcyclohexyl) 3-(1-hydroxy-2-methoxy-2-methylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 21895941
Ethyl 3-(1-butoxy-2-hydroxypropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 21895958
Propan-2-yl 3-(1-hydroxy-2-methyl-2-propoxypropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 21895964
Cyclohexyl 3-(1-hydroxy-2-methoxy-2-methylpropyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 21896000
Ethyl 2,2-diethyl-3-(1-hydroxy-2-methoxypropyl)cyclopropane-1-carboxylate
CID 21896022
ethyl 2-[(1S,3R,4R,5S)-3-[(1R)-1,2-dihydroxyethyl]-1,5-dihydroxy-6,6-dimethyl-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
CID 22806638
(1R,cis)-2,2-dimethyl-3-(2-methyl-1,3-dioxolan-2-ylmethyl)-cyclopropanecarboxyic acid
CID 54153659
(2S,3S)-5-(2-ethyl-1,3-dioxolan-2-yl)-2-[(2R,3R,4R)-4-ethyl-2-methyl-5-oxooxolan-3-yl]-3-methylpentanoic acid
CID 68382685

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one?
The IUPAC name of (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one (CID 57175700) is (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one?
The canonical SMILES for (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one is CC1(C)OC(C2C(C(O)[C@H]3CCC(=O)O3)C23CCCCC3)C(O)(O)O1.
What is the InChIKey of (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one?
The InChIKey is NSNLOONOOHSBOM-CZSKLPPPSA-N. The full InChI is InChI=1S/C18H28O7/c1-16(2)24-15(18(21,22)25-16)13-12(17(13)8-4-3-5-9-17)14(20)10-6-7-11(19)23-10/h10,12-15,20-22H,3-9H2,1-2H3/t10-,12?,13?,14?,15?/m1/s1.
What are the key properties of (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one?
(5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one has a molecular weight of 356.42 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[1-(5,5-dihydroxy-2,2-dimethyl-1,3-dioxolan-4-yl)spiro[2.5]octan-2-yl]-hydroxymethyl]oxolan-2-one is sourced from PubChem (CID 57175700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).