bis[(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] naphthalene-2,6-dicarboxylate

C36H44O14 — CID 102511172

IUPACbis[(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] naphthalene-2,6-dicarboxylate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)c2ccc3cc(C(=O)O[C@H]4[C@@H]5OC(C)(C)O[C@@H]5CO[C@]45COC(C)(C)O5)ccc3c2)O1
InChIInChI=1S/C36H44O14/c1-31(2)41-17-35(49-31)27(25-23(15-39-35)45-33(5,6)47-25)43-29(37)21-11-9-20-14-22(12-10-19(20)13-21)30(38)44-28-26-24(46-34(7,8)48-26)16-40-36(28)18-42-32(3,4)50-36/h9-14,23-28H,15-18H2,1-8H3/t23-,24-,25-,26-,27+,28+,35+,36+/m1/s1
InChIKeyCPTWJMWLETYQEA-SHLNVREKSA-N
MW700.73 g/mol
LogP3.95
Rot. Bonds4

About bis[(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] naphthalene-2,6-dicarboxylate

bis[(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] naphthalene-2,6-dicarboxylate (PubChem CID 102511172) has the molecular formula C36H44O14 and a molecular weight of 700.73 g/mol. Its IUPAC name is bis[(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] naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[(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] naphthalene-2,6-dicarboxylate
PubChem CID102511172
Molecular FormulaC36H44O14
Molecular Weight700.73 g/mol
Exact Mass700.27
IUPAC Namebis[(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] naphthalene-2,6-dicarboxylate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)c2ccc3cc(C(=O)O[C@H]4[C@@H]5OC(C)(C)O[C@@H]5CO[C@]45COC(C)(C)O5)ccc3c2)O1
InChIInChI=1S/C36H44O14/c1-31(2)41-17-35(49-31)27(25-23(15-39-35)45-33(5,6)47-25)43-29(37)21-11-9-20-14-22(12-10-19(20)13-21)30(38)44-28-26-24(46-34(7,8)48-26)16-40-36(28)18-42-32(3,4)50-36/h9-14,23-28H,15-18H2,1-8H3/t23-,24-,25-,26-,27+,28+,35+,36+/m1/s1
InChIKeyCPTWJMWLETYQEA-SHLNVREKSA-N
XLogP3.95
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.73
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze bis[(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] naphthalene-2,6-dicarboxylate with MolForge

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Related Compounds

2-[(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]oxycarbonylbenzoic acid
CID 101131696
[(4'aS,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine]-7'-yl] benzoate
CID 101406715
(3'aS,7'S,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 11118797
(3'aS,4R,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'-ol
CID 101246367
(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'-ol
CID 12719660
[(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] (3aR,4R,7aS)-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 10621439
(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
tert-butyl N-[3-[(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]oxy-1-(4-methoxyphenyl)penta-3,4-dien-2-yl]carbamate
CID 11534043
(4'aS,7'S,7'aR)-7'-[(4-methoxyphenyl)methoxy]-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxine]
CID 101406718
[6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 570543
[(3aS,4S,6S,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 97302276
(3'aS,4R,7'R,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,4'-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 101152992

Frequently Asked Questions

What is the IUPAC name of bis[(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] naphthalene-2,6-dicarboxylate?
The IUPAC name of bis[(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] naphthalene-2,6-dicarboxylate (CID 102511172) is bis[(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] naphthalene-2,6-dicarboxylate.
What is the SMILES notation for bis[(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] naphthalene-2,6-dicarboxylate?
The canonical SMILES for bis[(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] naphthalene-2,6-dicarboxylate is CC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)c2ccc3cc(C(=O)O[C@H]4[C@@H]5OC(C)(C)O[C@@H]5CO[C@]45COC(C)(C)O5)ccc3c2)O1.
What is the InChIKey of bis[(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] naphthalene-2,6-dicarboxylate?
The InChIKey is CPTWJMWLETYQEA-SHLNVREKSA-N. The full InChI is InChI=1S/C36H44O14/c1-31(2)41-17-35(49-31)27(25-23(15-39-35)45-33(5,6)47-25)43-29(37)21-11-9-20-14-22(12-10-19(20)13-21)30(38)44-28-26-24(46-34(7,8)48-26)16-40-36(28)18-42-32(3,4)50-36/h9-14,23-28H,15-18H2,1-8H3/t23-,24-,25-,26-,27+,28+,35+,36+/m1/s1.
What are the key properties of bis[(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] naphthalene-2,6-dicarboxylate?
bis[(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] naphthalene-2,6-dicarboxylate has a molecular weight of 700.73 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(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] naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 102511172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).