(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C11H18O5 — CID 15334390

IUPAC(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESC=CC[C@@]1(O)[C@@H](CO)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H18O5/c1-4-5-11(13)7(6-12)14-9-8(11)15-10(2,3)16-9/h4,7-9,12-13H,1,5-6H2,2-3H3/t7-,8+,9-,11-/m1/s1
InChIKeyVJIINXHUXOLYAW-PKIKSRDPSA-N
MW230.26 g/mol
LogP0.16
Rot. Bonds3

About (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 15334390) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID15334390
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESC=CC[C@@]1(O)[C@@H](CO)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H18O5/c1-4-5-11(13)7(6-12)14-9-8(11)15-10(2,3)16-9/h4,7-9,12-13H,1,5-6H2,2-3H3/t7-,8+,9-,11-/m1/s1
InChIKeyVJIINXHUXOLYAW-PKIKSRDPSA-N
XLogP0.16
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 15334390) is (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is C=CC[C@@]1(O)[C@@H](CO)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is VJIINXHUXOLYAW-PKIKSRDPSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-5-11(13)7(6-12)14-9-8(11)15-10(2,3)16-9/h4,7-9,12-13H,1,5-6H2,2-3H3/t7-,8+,9-,11-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 230.26 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 15334390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).