(3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

C18H26O5 — CID 59041435

IUPAC(3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCCCCCc1ccc(OOCC2CO[C@@H]3[C@H](O)CO[C@H]23)cc1
InChIInChI=1S/C18H26O5/c1-2-3-4-5-13-6-8-15(9-7-13)23-22-11-14-10-20-18-16(19)12-21-17(14)18/h6-9,14,16-19H,2-5,10-12H2,1H3/t14?,16-,17-,18-/m1/s1
InChIKeyBLVRKLYCEVFDTA-UDFCOPTFSA-N
MW322.40 g/mol
LogP2.50
Rot. Bonds8

About (3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol

(3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (PubChem CID 59041435) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is (3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.

Molecular Properties

Compound Name(3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
PubChem CID59041435
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name(3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
SMILESCCCCCc1ccc(OOCC2CO[C@@H]3[C@H](O)CO[C@H]23)cc1
InChIInChI=1S/C18H26O5/c1-2-3-4-5-13-6-8-15(9-7-13)23-22-11-14-10-20-18-16(19)12-21-17(14)18/h6-9,14,16-19H,2-5,10-12H2,1H3/t14?,16-,17-,18-/m1/s1
InChIKeyBLVRKLYCEVFDTA-UDFCOPTFSA-N
XLogP2.50
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The IUPAC name of (3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol (CID 59041435) is (3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol.
What is the SMILES notation for (3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The canonical SMILES for (3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is CCCCCc1ccc(OOCC2CO[C@@H]3[C@H](O)CO[C@H]23)cc1.
What is the InChIKey of (3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
The InChIKey is BLVRKLYCEVFDTA-UDFCOPTFSA-N. The full InChI is InChI=1S/C18H26O5/c1-2-3-4-5-13-6-8-15(9-7-13)23-22-11-14-10-20-18-16(19)12-21-17(14)18/h6-9,14,16-19H,2-5,10-12H2,1H3/t14?,16-,17-,18-/m1/s1.
What are the key properties of (3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol?
(3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol has a molecular weight of 322.40 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-3-[(4-pentylphenyl)peroxymethyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol is sourced from PubChem (CID 59041435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).