1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

C21H32O7 — CID 4613003

IUPAC1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCCCCCOc1ccc(COC2C(C(O)CO)OC3OC(C)(C)OC32)cc1
InChIInChI=1S/C21H32O7/c1-4-5-6-11-24-15-9-7-14(8-10-15)13-25-18-17(16(23)12-22)26-20-19(18)27-21(2,3)28-20/h7-10,16-20,22-23H,4-6,11-13H2,1-3H3
InChIKeyKCCMKEJSKZURTI-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.37
Rot. Bonds10

About 1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol

1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (PubChem CID 4613003) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is 1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
PubChem CID4613003
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
SMILESCCCCCOc1ccc(COC2C(C(O)CO)OC3OC(C)(C)OC32)cc1
InChIInChI=1S/C21H32O7/c1-4-5-6-11-24-15-9-7-14(8-10-15)13-25-18-17(16(23)12-22)26-20-19(18)27-21(2,3)28-20/h7-10,16-20,22-23H,4-6,11-13H2,1-3H3
InChIKeyKCCMKEJSKZURTI-UHFFFAOYSA-N
XLogP2.37
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol (CID 4613003) is 1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is CCCCCOc1ccc(COC2C(C(O)CO)OC3OC(C)(C)OC32)cc1.
What is the InChIKey of 1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
The InChIKey is KCCMKEJSKZURTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7/c1-4-5-6-11-24-15-9-7-14(8-10-15)13-25-18-17(16(23)12-22)26-20-19(18)27-21(2,3)28-20/h7-10,16-20,22-23H,4-6,11-13H2,1-3H3.
What are the key properties of 1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol?
1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol has a molecular weight of 396.48 g/mol, XLogP of 2.37, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-6-[(4-pentoxyphenyl)methoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol is sourced from PubChem (CID 4613003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).