(2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one

C13H20O4 — CID 101498260

IUPAC(2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
SMILESCC(C)[C@@H]1O[C@@]2(CCCCO2)C2C[C@@H]1OC2=O
InChIInChI=1S/C13H20O4/c1-8(2)11-10-7-9(12(14)16-10)13(17-11)5-3-4-6-15-13/h8-11H,3-7H2,1-2H3/t9?,10-,11-,13-/m0/s1
InChIKeyJKSPATCFARWXBN-KSSGMAKTSA-N
MW240.30 g/mol
LogP1.87
Rot. Bonds1

About (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one

(2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one (PubChem CID 101498260) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one.

Molecular Properties

Compound Name(2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
PubChem CID101498260
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
SMILESCC(C)[C@@H]1O[C@@]2(CCCCO2)C2C[C@@H]1OC2=O
InChIInChI=1S/C13H20O4/c1-8(2)11-10-7-9(12(14)16-10)13(17-11)5-3-4-6-15-13/h8-11H,3-7H2,1-2H3/t9?,10-,11-,13-/m0/s1
InChIKeyJKSPATCFARWXBN-KSSGMAKTSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one with MolForge

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Related Compounds

methyl (2R,3R,4aR,8aS)-2-[(2S,3R,7R)-7-hydroxy-3,7-dimethyloxepan-2-yl]-8a-methyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-carboxylate
CID 393112
(1S,3R,6R,8S,11R)-6,11-dimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-one
CID 16071573
methyl 2-[(1S,3S,5S)-3-methoxy-6,8-dioxabicyclo[3.2.1]octan-5-yl]acetate
CID 101055956
(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498257
(2S,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498258
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
methyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 101555620
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931314
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,6R,7S)-4,4-dimethyl-9-oxo-3,5,8,11-tetraoxatricyclo[5.3.1.02,6]undecan-10-yl]methyl]oxan-2-yl]methyl acetate
CID 134931315
Methyl 1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135021109
methyl (1R,6R,7R,8S)-2,12-dioxatricyclo[6.3.1.01,6]dodecane-7-carboxylate
CID 135021515
ethyl (1R,5S,6R)-1-ethoxy-8-oxabicyclo[3.2.1]octane-6-carboxylate
CID 135041435

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one?
The IUPAC name of (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one (CID 101498260) is (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one.
What is the SMILES notation for (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one?
The canonical SMILES for (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one is CC(C)[C@@H]1O[C@@]2(CCCCO2)C2C[C@@H]1OC2=O.
What is the InChIKey of (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one?
The InChIKey is JKSPATCFARWXBN-KSSGMAKTSA-N. The full InChI is InChI=1S/C13H20O4/c1-8(2)11-10-7-9(12(14)16-10)13(17-11)5-3-4-6-15-13/h8-11H,3-7H2,1-2H3/t9?,10-,11-,13-/m0/s1.
What are the key properties of (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one?
(2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one has a molecular weight of 240.30 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-propan-2-ylspiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one is sourced from PubChem (CID 101498260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).