methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

C17H30O5 — CID 16664773

IUPACmethyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCCCCCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC
InChIInChI=1S/C17H30O5/c1-5-6-7-8-9-10-13-12(11-14(18)19-4)15-16(20-13)22-17(2,3)21-15/h12-13,15-16H,5-11H2,1-4H3/t12-,13-,15-,16-/m1/s1
InChIKeyIKIXCKPQFWMVLE-RRCSTGOVSA-N
MW314.42 g/mol
LogP3.40
Rot. Bonds8

About methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate

methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (PubChem CID 16664773) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
PubChem CID16664773
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Namemethyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
SMILESCCCCCCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC
InChIInChI=1S/C17H30O5/c1-5-6-7-8-9-10-13-12(11-14(18)19-4)15-16(20-13)22-17(2,3)21-15/h12-13,15-16H,5-11H2,1-4H3/t12-,13-,15-,16-/m1/s1
InChIKeyIKIXCKPQFWMVLE-RRCSTGOVSA-N
XLogP3.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate with MolForge

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Related Compounds

(3aS,4S,6aS)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 11219009
1,2:5,6-di-O-isopropylidene-3-C-ethoxycarbonylmethyl-alpha-D-allofuranose
CID 22806636
(2R,3aS,6aR)-2-decyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10587987
(3aS,6aR)-2-hexyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10822437
(3aS,6aR)-2-decyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 76312389
(3aR,6aS)-spiro[3,3a,6,6a-tetrahydrofuro[2,3-c]furan-4,2'-oxane]-2-one
CID 134844320
(5R)-5-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-(hydroxymethyl)oxolan-2-one
CID 135038626
4-[(R)-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]oxolan-2-one
CID 135038628
(6-Methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl cyclohexanecarboxylate
CID 278259
5-Deoxy-beta-d-ribofuranose, 1-O-methyl-2,3-O-isopropylidene-5-bis(methoxycarbonyl)methyl-
CID 540044
Methyl 4-[4-(5-methoxy-5-oxopentyl)-5-methyl-1,3-dioxolan-2-yl]-3-methylbutanoate
CID 593442
(3aR,4S,6aR)-4-octyl-3,3a,4,6a-tetrahydrofuro[2,3-c]furan-2,6-dione
CID 10879653

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate (CID 16664773) is methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is CCCCCCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
The InChIKey is IKIXCKPQFWMVLE-RRCSTGOVSA-N. The full InChI is InChI=1S/C17H30O5/c1-5-6-7-8-9-10-13-12(11-14(18)19-4)15-16(20-13)22-17(2,3)21-15/h12-13,15-16H,5-11H2,1-4H3/t12-,13-,15-,16-/m1/s1.
What are the key properties of methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate?
methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate has a molecular weight of 314.42 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,5R,6R,6aR)-5-heptyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 16664773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).