(4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one

C13H20O7 — CID 139070197

IUPAC(4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one
SMILESCC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@]23COC(=O)[C@H]3O)O1
InChIInChI=1S/C13H20O7/c1-11(2)17-5-7(18-11)9-13(20-12(3,4)19-9)6-16-10(15)8(13)14/h7-9,14H,5-6H2,1-4H3/t7-,8-,9-,13+/m1/s1
InChIKeyRWFYVWFXMDPFCH-LHGDZMGGSA-N
MW288.30 g/mol
LogP-0.05
Rot. Bonds1

About (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one

(4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one (PubChem CID 139070197) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Name(4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one
PubChem CID139070197
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one
SMILESCC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@]23COC(=O)[C@H]3O)O1
InChIInChI=1S/C13H20O7/c1-11(2)17-5-7(18-11)9-13(20-12(3,4)19-9)6-16-10(15)8(13)14/h7-9,14H,5-6H2,1-4H3/t7-,8-,9-,13+/m1/s1
InChIKeyRWFYVWFXMDPFCH-LHGDZMGGSA-N
XLogP-0.05
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxyoxolane-2,3-dione
CID 54523248
Secosyrin 1
CID 11184852
2-(Hydroxymethyl)-8,8-dimethyl-3,7,9-trioxaspiro[4.4]nonan-4-one
CID 504287
(3R,4S,5R)-3,4-dihydroxy-1,7-dioxaspiro[4.4]nonan-8-one
CID 102034932
5,6-O-Isopropylidene-L-gulono-1,4-lactone
CID 10867731
Methyl 3,4:5,6-di-O-isopropylidene-D-gluconate
CID 11098244
(2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate
CID 52987879
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-hydroxyoxolane-2,3-dione
CID 54523249
5,6-Isopropylidene-d-manno-1,4-lactone
CID 537514
methyl (3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 170609242
methyl 2-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 10880784
(3aR,6S,6aR)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10989837

Frequently Asked Questions

What is the IUPAC name of (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one?
The IUPAC name of (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one (CID 139070197) is (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one.
What is the SMILES notation for (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one?
The canonical SMILES for (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one is CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@]23COC(=O)[C@H]3O)O1.
What is the InChIKey of (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one?
The InChIKey is RWFYVWFXMDPFCH-LHGDZMGGSA-N. The full InChI is InChI=1S/C13H20O7/c1-11(2)17-5-7(18-11)9-13(20-12(3,4)19-9)6-16-10(15)8(13)14/h7-9,14H,5-6H2,1-4H3/t7-,8-,9-,13+/m1/s1.
What are the key properties of (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one?
(4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one has a molecular weight of 288.30 g/mol, XLogP of -0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one is sourced from PubChem (CID 139070197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).