ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate

C22H24O5 — CID 10067601

IUPACethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@@]1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C22H24O5/c1-2-25-19(23)20-14-9-15-22(20,24)27-26-21(16-20,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,24H,2,9,14-16H2,1H3/t20-,22-/m1/s1
InChIKeyNGFYVQOXBBZUKG-IFMALSPDSA-N
MW368.43 g/mol
LogP3.70
Rot. Bonds4

About ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate

ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate (PubChem CID 10067601) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate
PubChem CID10067601
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Nameethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC[C@@]1(O)OOC(c1ccccc1)(c1ccccc1)C2
InChIInChI=1S/C22H24O5/c1-2-25-19(23)20-14-9-15-22(20,24)27-26-21(16-20,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,24H,2,9,14-16H2,1H3/t20-,22-/m1/s1
InChIKeyNGFYVQOXBBZUKG-IFMALSPDSA-N
XLogP3.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate?
The IUPAC name of ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate (CID 10067601) is ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate.
What is the SMILES notation for ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate?
The canonical SMILES for ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate is CCOC(=O)[C@]12CCC[C@@]1(O)OOC(c1ccccc1)(c1ccccc1)C2.
What is the InChIKey of ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate?
The InChIKey is NGFYVQOXBBZUKG-IFMALSPDSA-N. The full InChI is InChI=1S/C22H24O5/c1-2-25-19(23)20-14-9-15-22(20,24)27-26-21(16-20,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,24H,2,9,14-16H2,1H3/t20-,22-/m1/s1.
What are the key properties of ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate?
ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,7aR)-7a-hydroxy-3,3-diphenyl-4,5,6,7-tetrahydrocyclopenta[c][1,2]dioxine-4a-carboxylate is sourced from PubChem (CID 10067601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).