ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate

C14H24O5 — CID 166942428

IUPACethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate
SMILESCCOC(=O)CC(C)C1[C@H](O)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H24O5/c1-5-17-11(16)6-8(2)12-9(15)7-10-13(12)19-14(3,4)18-10/h8-10,12-13,15H,5-7H2,1-4H3/t8?,9-,10-,12?,13-/m1/s1
InChIKeyKKIOIUSSLMMDMN-WJONBSCRSA-N
MW272.34 g/mol
LogP1.48
Rot. Bonds4

About ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate

ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate (PubChem CID 166942428) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate
PubChem CID166942428
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nameethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate
SMILESCCOC(=O)CC(C)C1[C@H](O)C[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H24O5/c1-5-17-11(16)6-8(2)12-9(15)7-10-13(12)19-14(3,4)18-10/h8-10,12-13,15H,5-7H2,1-4H3/t8?,9-,10-,12?,13-/m1/s1
InChIKeyKKIOIUSSLMMDMN-WJONBSCRSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate?
The IUPAC name of ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate (CID 166942428) is ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate.
What is the SMILES notation for ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate?
The canonical SMILES for ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate is CCOC(=O)CC(C)C1[C@H](O)C[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate?
The InChIKey is KKIOIUSSLMMDMN-WJONBSCRSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-17-11(16)6-8(2)12-9(15)7-10-13(12)19-14(3,4)18-10/h8-10,12-13,15H,5-7H2,1-4H3/t8?,9-,10-,12?,13-/m1/s1.
What are the key properties of ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate?
ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate has a molecular weight of 272.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aS,5R,6aR)-5-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]butanoate is sourced from PubChem (CID 166942428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).