(3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]

C13H20O5 — CID 134856114

IUPAC(3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]
SMILESC=C1[C@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C13H20O5/c1-8-10-9(16-12(4,5)17-10)6-14-13(8)7-15-11(2,3)18-13/h9-10H,1,6-7H2,2-5H3/t9-,10-,13+/m1/s1
InChIKeyNVXXMASOJRHAQO-BREBYQMCSA-N
MW256.30 g/mol
LogP1.57
Rot. Bonds

About (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]

(3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran] (PubChem CID 134856114) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran].

Molecular Properties

Compound Name(3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]
PubChem CID134856114
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]
SMILESC=C1[C@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2
InChIInChI=1S/C13H20O5/c1-8-10-9(16-12(4,5)17-10)6-14-13(8)7-15-11(2,3)18-13/h9-10H,1,6-7H2,2-5H3/t9-,10-,13+/m1/s1
InChIKeyNVXXMASOJRHAQO-BREBYQMCSA-N
XLogP1.57
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]?
The IUPAC name of (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran] (CID 134856114) is (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran].
What is the SMILES notation for (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]?
The canonical SMILES for (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran] is C=C1[C@H]2OC(C)(C)O[C@@H]2CO[C@]12COC(C)(C)O2.
What is the InChIKey of (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]?
The InChIKey is NVXXMASOJRHAQO-BREBYQMCSA-N. The full InChI is InChI=1S/C13H20O5/c1-8-10-9(16-12(4,5)17-10)6-14-13(8)7-15-11(2,3)18-13/h9-10H,1,6-7H2,2-5H3/t9-,10-,13+/m1/s1.
What are the key properties of (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]?
(3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran] has a molecular weight of 256.30 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4R,7'aR)-2,2,2',2'-tetramethyl-7'-methylidenespiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran] is sourced from PubChem (CID 134856114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).