[(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate

C14H22O5 — CID 10858549

IUPAC[(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate
SMILESCOC1OC[C@@H]2C[C@H](OC(C)=O)[C@H](CC(C)=O)[C@]12C
InChIInChI=1S/C14H22O5/c1-8(15)5-11-12(19-9(2)16)6-10-7-18-13(17-4)14(10,11)3/h10-13H,5-7H2,1-4H3/t10-,11-,12-,13?,14+/m0/s1
InChIKeyBXJRPWSWJUIYKY-QLXKBNNKSA-N
MW270.32 g/mol
LogP1.54
Rot. Bonds4

About [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate

[(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate (PubChem CID 10858549) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate
PubChem CID10858549
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate
SMILESCOC1OC[C@@H]2C[C@H](OC(C)=O)[C@H](CC(C)=O)[C@]12C
InChIInChI=1S/C14H22O5/c1-8(15)5-11-12(19-9(2)16)6-10-7-18-13(17-4)14(10,11)3/h10-13H,5-7H2,1-4H3/t10-,11-,12-,13?,14+/m0/s1
InChIKeyBXJRPWSWJUIYKY-QLXKBNNKSA-N
XLogP1.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate with MolForge

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Related Compounds

4-[(1S,3S,3aR,4R,6aS)-3-ethoxy-6a-methyl-4-propan-2-yl-1,3,3a,4,5,6-hexahydrocyclopenta[c]furan-1-yl]butan-2-one
CID 162947010
(3aS,6R,6aR)-6a-(1,3-dioxolan-2-ylmethyl)-3,3,6-trimethyl-3a,4,5,6-tetrahydrocyclopenta[c]furan-1-one
CID 56595625
5-t-Butyltetrahydro-furo[2,3-b]furan-2(3h)-one
CID 12624888
(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 135078571
ethyl 2-[(1R,4S,5S,8S)-10-ethoxy-6,6-dimethyl-3,9-dioxatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 138984492
(3As,4s,6ar)-4-(methoxymethoxy)hexahydro-1h-cyclopenta[c]furan-1-one
CID 172645651
3-Oxabicyclo[3.3.0]octan-2-one, 4,7,7-tris(methoxy)-
CID 566262
(1R,3aS,5R,6aR)-5-(2-methoxyethoxymethoxy)-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10040592
methyl 2-[(1R,3aR,6aS)-1-methoxyspiro[1,2,3,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-3a-yl]acetate
CID 10061674
methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate
CID 11638262
methyl 2-(2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl)acetate
CID 15081519
(3aR,4S,5R,6aS)-4-(dimethoxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22805157

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate?
The IUPAC name of [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate (CID 10858549) is [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate.
What is the SMILES notation for [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate?
The canonical SMILES for [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate is COC1OC[C@@H]2C[C@H](OC(C)=O)[C@H](CC(C)=O)[C@]12C.
What is the InChIKey of [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate?
The InChIKey is BXJRPWSWJUIYKY-QLXKBNNKSA-N. The full InChI is InChI=1S/C14H22O5/c1-8(15)5-11-12(19-9(2)16)6-10-7-18-13(17-4)14(10,11)3/h10-13H,5-7H2,1-4H3/t10-,11-,12-,13?,14+/m0/s1.
What are the key properties of [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate?
[(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate has a molecular weight of 270.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S,6aR)-3-methoxy-3a-methyl-4-(2-oxopropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl] acetate is sourced from PubChem (CID 10858549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).