(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

C54H56O10 — CID 102255376

IUPAC(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
SMILESc1ccc(COC[C@@H]2O[C@@]3(CO[C@@]4(CO3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]4OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C54H56O10/c1-7-19-41(20-8-1)31-55-37-47-49(57-33-43-23-11-3-12-24-43)51(59-35-45-27-15-5-16-28-45)53(63-47)39-62-54(40-61-53)52(60-36-46-29-17-6-18-30-46)50(58-34-44-25-13-4-14-26-44)48(64-54)38-56-32-42-21-9-2-10-22-42/h1-30,47-52H,31-40H2/t47-,48+,49-,50-,51+,52+,53+,54+/m1/s1
InChIKeyQPQOQPDFAVXPMV-XGOUCWGASA-N
MW865.03 g/mol
LogP9.00
Rot. Bonds20

About (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

(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 (PubChem CID 102255376) has the molecular formula C54H56O10 and a molecular weight of 865.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102255376
Molecular FormulaC54H56O10
Molecular Weight865.03 g/mol
Exact Mass864.39
IUPAC Name(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
SMILESc1ccc(COC[C@@H]2O[C@@]3(CO[C@@]4(CO3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]4OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C54H56O10/c1-7-19-41(20-8-1)31-55-37-47-49(57-33-43-23-11-3-12-24-43)51(59-35-45-27-15-5-16-28-45)53(63-47)39-62-54(40-61-53)52(60-36-46-29-17-6-18-30-46)50(58-34-44-25-13-4-14-26-44)48(64-54)38-56-32-42-21-9-2-10-22-42/h1-30,47-52H,31-40H2/t47-,48+,49-,50-,51+,52+,53+,54+/m1/s1
InChIKeyQPQOQPDFAVXPMV-XGOUCWGASA-N
XLogP9.00
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.03
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

(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
2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 139595404
(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-2-ene
CID 134833756
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
CID 100942077
(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
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(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,3S,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 88609007
(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 51350664
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
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CID 11294426

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 102255376) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is c1ccc(COC[C@@H]2O[C@@]3(CO[C@@]4(CO3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]4OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is QPQOQPDFAVXPMV-XGOUCWGASA-N. The full InChI is InChI=1S/C54H56O10/c1-7-19-41(20-8-1)31-55-37-47-49(57-33-43-23-11-3-12-24-43)51(59-35-45-27-15-5-16-28-45)53(63-47)39-62-54(40-61-53)52(60-36-46-29-17-6-18-30-46)50(58-34-44-25-13-4-14-26-44)48(64-54)38-56-32-42-21-9-2-10-22-42/h1-30,47-52H,31-40H2/t47-,48+,49-,50-,51+,52+,53+,54+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 865.03 g/mol, XLogP of 9.00, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102255376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).