(1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol

C13H22O5 — CID 58049018

IUPAC(1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
SMILESC=C[C@@H](O)[C@@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C13H22O5/c1-6-8(14)13(7-2)10(15-5)9-11(18-13)17-12(3,4)16-9/h6,8-11,14H,1,7H2,2-5H3/t8-,9-,10+,11+,13-/m1/s1
InChIKeyWEAQQAZLLOAPFJ-CFDXXZMTSA-N
MW258.31 g/mol
LogP1.20
Rot. Bonds4

About (1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol

(1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol (PubChem CID 58049018) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
PubChem CID58049018
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol
SMILESC=C[C@@H](O)[C@@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C13H22O5/c1-6-8(14)13(7-2)10(15-5)9-11(18-13)17-12(3,4)16-9/h6,8-11,14H,1,7H2,2-5H3/t8-,9-,10+,11+,13-/m1/s1
InChIKeyWEAQQAZLLOAPFJ-CFDXXZMTSA-N
XLogP1.20
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol (CID 58049018) is (1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol is C=C[C@@H](O)[C@@]1(CC)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
The InChIKey is WEAQQAZLLOAPFJ-CFDXXZMTSA-N. The full InChI is InChI=1S/C13H22O5/c1-6-8(14)13(7-2)10(15-5)9-11(18-13)17-12(3,4)16-9/h6,8-11,14H,1,7H2,2-5H3/t8-,9-,10+,11+,13-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol?
(1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol has a molecular weight of 258.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-en-1-ol is sourced from PubChem (CID 58049018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).