(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane

C70H72O12 — CID 101140893

IUPAC(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
SMILESc1ccc(COC[C@H]2O[C@@]3(CO[C@@]4(CO3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]4OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C70H72O12/c1-9-25-53(26-10-1)41-71-49-61-63(73-43-55-29-13-3-14-30-55)65(75-45-57-33-17-5-18-34-57)67(77-47-59-37-21-7-22-38-59)69(81-61)51-80-70(52-79-69)68(78-48-60-39-23-8-24-40-60)66(76-46-58-35-19-6-20-36-58)64(74-44-56-31-15-4-16-32-56)62(82-70)50-72-42-54-27-11-2-12-28-54/h1-40,61-68H,41-52H2/t61-,62-,63-,64-,65+,66+,67+,68+,69+,70+/m1/s1
InChIKeyVQZBMGMEWVCEKG-VAAVPFOOSA-N
MW1105.33 g/mol
LogP12.17
Rot. Bonds26

About (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane

(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane (PubChem CID 101140893) has the molecular formula C70H72O12 and a molecular weight of 1105.33 g/mol. Its IUPAC name is (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane.

Molecular Properties

Compound Name(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
PubChem CID101140893
Molecular FormulaC70H72O12
Molecular Weight1105.33 g/mol
Exact Mass1104.50
IUPAC Name(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane
SMILESc1ccc(COC[C@H]2O[C@@]3(CO[C@@]4(CO3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]4OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C70H72O12/c1-9-25-53(26-10-1)41-71-49-61-63(73-43-55-29-13-3-14-30-55)65(75-45-57-33-17-5-18-34-57)67(77-47-59-37-21-7-22-38-59)69(81-61)51-80-70(52-79-69)68(78-48-60-39-23-8-24-40-60)66(76-46-58-35-19-6-20-36-58)64(74-44-56-31-15-4-16-32-56)62(82-70)50-72-42-54-27-11-2-12-28-54/h1-40,61-68H,41-52H2/t61-,62-,63-,64-,65+,66+,67+,68+,69+,70+/m1/s1
InChIKeyVQZBMGMEWVCEKG-VAAVPFOOSA-N
XLogP12.17
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.33
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane with MolForge

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Related Compounds

(1S,2R,3R,5S,8S,9S,10R,11S)-1,2,9,10-tetrakis(phenylmethoxy)-3,11-bis(phenylmethoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
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(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-2-ene
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2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
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(2S,3S,4R,5S,6R,8S)-8,9,9-trimethyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane
CID 122383294
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 101091855
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,2-bis(prop-2-enyl)oxane
CID 11422071
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
1-[(2R,3S,4S,5R)-7-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1,6-dioxa-9-thiaspiro[4.5]dec-7-en-8-yl]ethanone
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CID 122227332

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane?
The IUPAC name of (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane (CID 101140893) is (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane.
What is the SMILES notation for (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane?
The canonical SMILES for (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane is c1ccc(COC[C@H]2O[C@@]3(CO[C@@]4(CO3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]4OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane?
The InChIKey is VQZBMGMEWVCEKG-VAAVPFOOSA-N. The full InChI is InChI=1S/C70H72O12/c1-9-25-53(26-10-1)41-71-49-61-63(73-43-55-29-13-3-14-30-55)65(75-45-57-33-17-5-18-34-57)67(77-47-59-37-21-7-22-38-59)69(81-61)51-80-70(52-79-69)68(78-48-60-39-23-8-24-40-60)66(76-46-58-35-19-6-20-36-58)64(74-44-56-31-15-4-16-32-56)62(82-70)50-72-42-54-27-11-2-12-28-54/h1-40,61-68H,41-52H2/t61-,62-,63-,64-,65+,66+,67+,68+,69+,70+/m1/s1.
What are the key properties of (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane?
(1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane has a molecular weight of 1105.33 g/mol, XLogP of 12.17, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,6S,9S,10S,11S,12R,13R)-1,2,3,10,11,12-hexakis(phenylmethoxy)-4,13-bis(phenylmethoxymethyl)-5,8,14,16-tetraoxadispiro[5.2.59.26]hexadecane is sourced from PubChem (CID 101140893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).