(2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid

C14H22O6 — CID 10541191

IUPAC(2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
SMILESC=CC[C@@H](C[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)O
InChIInChI=1S/C14H22O6/c1-5-6-8(12(15)16)7-9-10-11(13(17-4)18-9)20-14(2,3)19-10/h5,8-11,13H,1,6-7H2,2-4H3,(H,15,16)/t8-,9+,10+,11+,13+/m0/s1
InChIKeyZOTSZPUHXSRMMR-ZZZDWPBISA-N
MW286.32 g/mol
LogP1.54
Rot. Bonds6

About (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid

(2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid (PubChem CID 10541191) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
PubChem CID10541191
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name(2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
SMILESC=CC[C@@H](C[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)O
InChIInChI=1S/C14H22O6/c1-5-6-8(12(15)16)7-9-10-11(13(17-4)18-9)20-14(2,3)19-10/h5,8-11,13H,1,6-7H2,2-4H3,(H,15,16)/t8-,9+,10+,11+,13+/m0/s1
InChIKeyZOTSZPUHXSRMMR-ZZZDWPBISA-N
XLogP1.54
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid with MolForge

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Related Compounds

(1S,2R,6R,8R,9R)-4,4-dimethyl-9-prop-2-enyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 11379458
(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
2-[(3R,3aR,6R,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]pent-4-enoic acid
CID 70380370
(2S)-2-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enal
CID 89534631
(2S)-2-[[(3aS,4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
CID 117634891
(2S)-2-[[(4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enal
CID 117634919
(2S)-2-[[(3aS,4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enal
CID 117637071
(2S)-2-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid
CID 117665444
(3S)-3-[[(3aS,4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal
CID 117665446
3-[(4-Methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]hex-5-enal
CID 123809615
2-[(4-Hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]pent-4-enoic acid
CID 123961678
(3S)-3-[[(4R,6R)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]hex-5-enal
CID 129069810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid?
The IUPAC name of (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid (CID 10541191) is (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid.
What is the SMILES notation for (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid?
The canonical SMILES for (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid is C=CC[C@@H](C[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)C(=O)O.
What is the InChIKey of (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid?
The InChIKey is ZOTSZPUHXSRMMR-ZZZDWPBISA-N. The full InChI is InChI=1S/C14H22O6/c1-5-6-8(12(15)16)7-9-10-11(13(17-4)18-9)20-14(2,3)19-10/h5,8-11,13H,1,6-7H2,2-4H3,(H,15,16)/t8-,9+,10+,11+,13+/m0/s1.
What are the key properties of (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid?
(2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid has a molecular weight of 286.32 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]pent-4-enoic acid is sourced from PubChem (CID 10541191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).