[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C20H28O7 — CID 11315003

IUPAC[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)O1
InChIInChI=1S/C20H28O7/c1-18(2)23-10-20(27-18)16(15-14(9-22-20)25-19(3,4)26-15)24-17(21)13-8-11-5-6-12(13)7-11/h5-6,11-16H,7-10H2,1-4H3/t11-,12+,13-,14-,15-,16+,20+/m1/s1
InChIKeyQTEABOUPHFHLHW-FEWDWNCJSA-N
MW380.44 g/mol
LogP2.14
Rot. Bonds2

About [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11315003) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11315003
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)O1
InChIInChI=1S/C20H28O7/c1-18(2)23-10-20(27-18)16(15-14(9-22-20)25-19(3,4)26-15)24-17(21)13-8-11-5-6-12(13)7-11/h5-6,11-16H,7-10H2,1-4H3/t11-,12+,13-,14-,15-,16+,20+/m1/s1
InChIKeyQTEABOUPHFHLHW-FEWDWNCJSA-N
XLogP2.14
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11315003) is [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)[C@@H]2C[C@@H]3C=C[C@H]2C3)O1.
What is the InChIKey of [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is QTEABOUPHFHLHW-FEWDWNCJSA-N. The full InChI is InChI=1S/C20H28O7/c1-18(2)23-10-20(27-18)16(15-14(9-22-20)25-19(3,4)26-15)24-17(21)13-8-11-5-6-12(13)7-11/h5-6,11-16H,7-10H2,1-4H3/t11-,12+,13-,14-,15-,16+,20+/m1/s1.
What are the key properties of [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11315003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).