(3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C26H32O6 — CID 10972223

IUPAC(3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1/C(=C\COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C26H32O6/c1-26(2)31-24-23(27-3)22(30-25(24)32-26)21(18-29-17-20-12-8-5-9-13-20)14-15-28-16-19-10-6-4-7-11-19/h4-14,22-25H,15-18H2,1-3H3/b21-14-/t22-,23+,24-,25-/m1/s1
InChIKeyPVAHOOVKCAWBHM-UKROAKAPSA-N
MW440.54 g/mol
LogP4.24
Rot. Bonds10

About (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 10972223) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID10972223
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name(3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1/C(=C\COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C26H32O6/c1-26(2)31-24-23(27-3)22(30-25(24)32-26)21(18-29-17-20-12-8-5-9-13-20)14-15-28-16-19-10-6-4-7-11-19/h4-14,22-25H,15-18H2,1-3H3/b21-14-/t22-,23+,24-,25-/m1/s1
InChIKeyPVAHOOVKCAWBHM-UKROAKAPSA-N
XLogP4.24
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-3-[(3aR,5R,6S,6aR)-6-(methoxymethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-phenylmethoxybut-2-enyl] 2,2,2-trichloroethanimidate
CID 11237791
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
CID 71497438
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
CID 14212520
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
CID 11023166
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 10972223) is (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1/C(=C\COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is PVAHOOVKCAWBHM-UKROAKAPSA-N. The full InChI is InChI=1S/C26H32O6/c1-26(2)31-24-23(27-3)22(30-25(24)32-26)21(18-29-17-20-12-8-5-9-13-20)14-15-28-16-19-10-6-4-7-11-19/h4-14,22-25H,15-18H2,1-3H3/b21-14-/t22-,23+,24-,25-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 440.54 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(Z)-1,4-bis(phenylmethoxy)but-2-en-2-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 10972223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).