(5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one

C13H20O7 — CID 101362830

IUPAC(5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3(COC(C)(C)O3)[C@H]2O)O1
InChIInChI=1S/C13H20O7/c1-11(2)16-5-7(19-11)8-9(14)13(10(15)18-8)6-17-12(3,4)20-13/h7-9,14H,5-6H2,1-4H3/t7-,8-,9+,13-/m1/s1
InChIKeyOLTWEFIDDWBYDM-RVBSWOSCSA-N
MW288.30 g/mol
LogP-0.05
Rot. Bonds1

About (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one

(5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one (PubChem CID 101362830) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one.

Molecular Properties

Compound Name(5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one
PubChem CID101362830
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3(COC(C)(C)O3)[C@H]2O)O1
InChIInChI=1S/C13H20O7/c1-11(2)16-5-7(19-11)8-9(14)13(10(15)18-8)6-17-12(3,4)20-13/h7-9,14H,5-6H2,1-4H3/t7-,8-,9+,13-/m1/s1
InChIKeyOLTWEFIDDWBYDM-RVBSWOSCSA-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 (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one with MolForge

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Related Compounds

(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
(3R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 71146583
(4S,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 45039607
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
(3'aS,4R,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 101246367
(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 12719660
(3'aS,7'S,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 11118797
(4aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 53362287
7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 537482
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolan-2-one
CID 71204937
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The IUPAC name of (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one (CID 101362830) is (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one.
What is the SMILES notation for (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The canonical SMILES for (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one is CC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3(COC(C)(C)O3)[C@H]2O)O1.
What is the InChIKey of (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
The InChIKey is OLTWEFIDDWBYDM-RVBSWOSCSA-N. The full InChI is InChI=1S/C13H20O7/c1-11(2)16-5-7(19-11)8-9(14)13(10(15)18-8)6-17-12(3,4)20-13/h7-9,14H,5-6H2,1-4H3/t7-,8-,9+,13-/m1/s1.
What are the key properties of (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one?
(5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-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 (5R,8S,9S)-8-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-6-one is sourced from PubChem (CID 101362830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).