(3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]

C21H30O8 — CID 15498581

IUPAC(3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
SMILESCOc1ccc(COCO[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CO[C@]23COC(C)(C)O3)cc1
InChIInChI=1S/C21H30O8/c1-19(2)26-12-21(29-19)18(17-16(11-25-21)27-20(3,4)28-17)24-13-23-10-14-6-8-15(22-5)9-7-14/h6-9,16-18H,10-13H2,1-5H3/t16-,17-,18+,21+/m1/s1
InChIKeyQPMMJFXKXBHPDJ-WIRSXHRWSA-N
MW410.46 g/mol
LogP2.58
Rot. Bonds6

About (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]

(3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] (PubChem CID 15498581) has the molecular formula C21H30O8 and a molecular weight of 410.46 g/mol. Its IUPAC name is (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran].

Molecular Properties

Compound Name(3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
PubChem CID15498581
Molecular FormulaC21H30O8
Molecular Weight410.46 g/mol
Exact Mass410.19
IUPAC Name(3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
SMILESCOc1ccc(COCO[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CO[C@]23COC(C)(C)O3)cc1
InChIInChI=1S/C21H30O8/c1-19(2)26-12-21(29-19)18(17-16(11-25-21)27-20(3,4)28-17)24-13-23-10-14-6-8-15(22-5)9-7-14/h6-9,16-18H,10-13H2,1-5H3/t16-,17-,18+,21+/m1/s1
InChIKeyQPMMJFXKXBHPDJ-WIRSXHRWSA-N
XLogP2.58
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The IUPAC name of (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] (CID 15498581) is (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran].
What is the SMILES notation for (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The canonical SMILES for (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] is COc1ccc(COCO[C@H]2[C@@H]3OC(C)(C)O[C@@H]3CO[C@]23COC(C)(C)O3)cc1.
What is the InChIKey of (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
The InChIKey is QPMMJFXKXBHPDJ-WIRSXHRWSA-N. The full InChI is InChI=1S/C21H30O8/c1-19(2)26-12-21(29-19)18(17-16(11-25-21)27-20(3,4)28-17)24-13-23-10-14-6-8-15(22-5)9-7-14/h6-9,16-18H,10-13H2,1-5H3/t16-,17-,18+,21+/m1/s1.
What are the key properties of (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]?
(3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] has a molecular weight of 410.46 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxymethoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran] is sourced from PubChem (CID 15498581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).