(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol

C12H20O6 — CID 102156393

IUPAC(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol
SMILESC=C(CO)[C@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H20O6/c1-6(5-13)7(14)8-9-10(11(15-4)16-8)18-12(2,3)17-9/h7-11,13-14H,1,5H2,2-4H3/t7-,8+,9-,10-,11-/m0/s1
InChIKeyKYMSWVNEVCZZAT-SSRBZLIGSA-N
MW260.29 g/mol
LogP-0.21
Rot. Bonds4

About (1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol

(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol (PubChem CID 102156393) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol.

Molecular Properties

Compound Name(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol
PubChem CID102156393
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol
SMILESC=C(CO)[C@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H20O6/c1-6(5-13)7(14)8-9-10(11(15-4)16-8)18-12(2,3)17-9/h7-11,13-14H,1,5H2,2-4H3/t7-,8+,9-,10-,11-/m0/s1
InChIKeyKYMSWVNEVCZZAT-SSRBZLIGSA-N
XLogP-0.21
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol?
The IUPAC name of (1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol (CID 102156393) is (1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol.
What is the SMILES notation for (1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol?
The canonical SMILES for (1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol is C=C(CO)[C@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol?
The InChIKey is KYMSWVNEVCZZAT-SSRBZLIGSA-N. The full InChI is InChI=1S/C12H20O6/c1-6(5-13)7(14)8-9-10(11(15-4)16-8)18-12(2,3)17-9/h7-11,13-14H,1,5H2,2-4H3/t7-,8+,9-,10-,11-/m0/s1.
What are the key properties of (1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol?
(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol has a molecular weight of 260.29 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol is sourced from PubChem (CID 102156393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).