(3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C14H22O5 — CID 134971472

IUPAC(3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESC=CCOC1C2OC(C)(C)O[C@@H]2CO[C@H]1O/C=C\C
InChIInChI=1S/C14H22O5/c1-5-7-15-12-11-10(18-14(3,4)19-11)9-17-13(12)16-8-6-2/h5-6,8,10-13H,1,7,9H2,2-4H3/b8-6-/t10-,11?,12?,13-/m1/s1
InChIKeyVFXZWAWVLRGGPE-CLYCBHJISA-N
MW270.32 g/mol
LogP1.98
Rot. Bonds5

About (3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 134971472) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is (3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID134971472
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name(3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESC=CCOC1C2OC(C)(C)O[C@@H]2CO[C@H]1O/C=C\C
InChIInChI=1S/C14H22O5/c1-5-7-15-12-11-10(18-14(3,4)19-11)9-17-13(12)16-8-6-2/h5-6,8,10-13H,1,7,9H2,2-4H3/b8-6-/t10-,11?,12?,13-/m1/s1
InChIKeyVFXZWAWVLRGGPE-CLYCBHJISA-N
XLogP1.98
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 134971472) is (3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is C=CCOC1C2OC(C)(C)O[C@@H]2CO[C@H]1O/C=C\C.
What is the InChIKey of (3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is VFXZWAWVLRGGPE-CLYCBHJISA-N. The full InChI is InChI=1S/C14H22O5/c1-5-7-15-12-11-10(18-14(3,4)19-11)9-17-13(12)16-8-6-2/h5-6,8,10-13H,1,7,9H2,2-4H3/b8-6-/t10-,11?,12?,13-/m1/s1.
What are the key properties of (3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 270.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S)-2,2-dimethyl-6-[(Z)-prop-1-enoxy]-7-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 134971472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).