(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C22H26O5 — CID 10499397

IUPAC(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C22H26O5/c1-22(2)26-20-19(24-14-17-11-7-4-8-12-17)18(25-21(20)27-22)15-23-13-16-9-5-3-6-10-16/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyGBXGYTMNXJKHRO-PLACYPQZSA-N
MW370.44 g/mol
LogP3.66
Rot. Bonds7

About (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 10499397) has the molecular formula C22H26O5 and a molecular weight of 370.44 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID10499397
Molecular FormulaC22H26O5
Molecular Weight370.44 g/mol
Exact Mass370.18
IUPAC Name(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCC1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C22H26O5/c1-22(2)26-20-19(24-14-17-11-7-4-8-12-17)18(25-21(20)27-22)15-23-13-16-9-5-3-6-10-16/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyGBXGYTMNXJKHRO-PLACYPQZSA-N
XLogP3.66
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 10499397) is (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CC1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is GBXGYTMNXJKHRO-PLACYPQZSA-N. The full InChI is InChI=1S/C22H26O5/c1-22(2)26-20-19(24-14-17-11-7-4-8-12-17)18(25-21(20)27-22)15-23-13-16-9-5-3-6-10-16/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 370.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 10499397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).