bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C33H46O14 — CID 71210609

IUPACbis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC1(C)O[C@@H]2O[C@H](COC(=O)[C@H]3[C@H](C(=O)OC[C@H]4O[C@H]5OC(C)(C)O[C@H]5[C@H]5OC(C)(C)O[C@H]54)[C@H]4C=C[C@@H]3C4)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1
InChIInChI=1S/C33H46O14/c1-30(2)40-20-16(38-28-24(22(20)42-30)44-32(5,6)46-28)12-36-26(34)18-14-9-10-15(11-14)19(18)27(35)37-13-17-21-23(43-31(3,4)41-21)25-29(39-17)47-33(7,8)45-25/h9-10,14-25,28-29H,11-13H2,1-8H3/t14-,15+,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,28+,29+/m1/s1
InChIKeyIDZLQNIOVYJURA-YRPTWFMFSA-N
MW666.72 g/mol
LogP2.30
Rot. Bonds6

About bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 71210609) has the molecular formula C33H46O14 and a molecular weight of 666.72 g/mol. Its IUPAC name is bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID71210609
Molecular FormulaC33H46O14
Molecular Weight666.72 g/mol
Exact Mass666.29
IUPAC Namebis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCC1(C)O[C@@H]2O[C@H](COC(=O)[C@H]3[C@H](C(=O)OC[C@H]4O[C@H]5OC(C)(C)O[C@H]5[C@H]5OC(C)(C)O[C@H]54)[C@H]4C=C[C@@H]3C4)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1
InChIInChI=1S/C33H46O14/c1-30(2)40-20-16(38-28-24(22(20)42-30)44-32(5,6)46-28)12-36-26(34)18-14-9-10-15(11-14)19(18)27(35)37-13-17-21-23(43-31(3,4)41-21)25-29(39-17)47-33(7,8)45-25/h9-10,14-25,28-29H,11-13H2,1-8H3/t14-,15+,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,28+,29+/m1/s1
InChIKeyIDZLQNIOVYJURA-YRPTWFMFSA-N
XLogP2.30
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 71210609) is bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CC1(C)O[C@@H]2O[C@H](COC(=O)[C@H]3[C@H](C(=O)OC[C@H]4O[C@H]5OC(C)(C)O[C@H]5[C@H]5OC(C)(C)O[C@H]54)[C@H]4C=C[C@@H]3C4)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1.
What is the InChIKey of bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is IDZLQNIOVYJURA-YRPTWFMFSA-N. The full InChI is InChI=1S/C33H46O14/c1-30(2)40-20-16(38-28-24(22(20)42-30)44-32(5,6)46-28)12-36-26(34)18-14-9-10-15(11-14)19(18)27(35)37-13-17-21-23(43-31(3,4)41-21)25-29(39-17)47-33(7,8)45-25/h9-10,14-25,28-29H,11-13H2,1-8H3/t14-,15+,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,28+,29+/m1/s1.
What are the key properties of bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 666.72 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(1S,2S,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl] (1R,2R,3R,4S)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 71210609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).