(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

C30H52O7 — CID 135071617

IUPAC(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCCCCCCCCCCCC[C@@H]1OCC=C1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C30H52O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19-20-31-22)33-26-25(24-21-32-29(2,3)35-24)34-28-27(26)36-30(4,5)37-28/h19,22,24-28H,6-18,20-21H2,1-5H3/t22-,24-,25+,26-,27+,28+/m0/s1
InChIKeyBSNGWSJMTUFCRN-CCIOGNIASA-N
MW524.74 g/mol
LogP6.77
Rot. Bonds16

About (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (PubChem CID 135071617) has the molecular formula C30H52O7 and a molecular weight of 524.74 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
PubChem CID135071617
Molecular FormulaC30H52O7
Molecular Weight524.74 g/mol
Exact Mass524.37
IUPAC Name(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
SMILESCCCCCCCCCCCCCC[C@@H]1OCC=C1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1
InChIInChI=1S/C30H52O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19-20-31-22)33-26-25(24-21-32-29(2,3)35-24)34-28-27(26)36-30(4,5)37-28/h19,22,24-28H,6-18,20-21H2,1-5H3/t22-,24-,25+,26-,27+,28+/m0/s1
InChIKeyBSNGWSJMTUFCRN-CCIOGNIASA-N
XLogP6.77
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-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)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole (CID 135071617) is (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is CCCCCCCCCCCCCC[C@@H]1OCC=C1O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
The InChIKey is BSNGWSJMTUFCRN-CCIOGNIASA-N. The full InChI is InChI=1S/C30H52O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19-20-31-22)33-26-25(24-21-32-29(2,3)35-24)34-28-27(26)36-30(4,5)37-28/h19,22,24-28H,6-18,20-21H2,1-5H3/t22-,24-,25+,26-,27+,28+/m0/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole?
(3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole has a molecular weight of 524.74 g/mol, XLogP of 6.77, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-[[(2S)-2-tetradecyl-2,5-dihydrofuran-3-yl]oxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole is sourced from PubChem (CID 135071617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).