(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane

C33H46O10 — CID 10995616

IUPAC(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3OCCOCCOCCOCCOCCO[C@H]3[C@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C33H46O10/c1-33(2)42-31-29(40-23-25-9-5-3-6-10-25)27-28(30(32(31)43-33)41-24-26-11-7-4-8-12-26)39-22-20-37-18-16-35-14-13-34-15-17-36-19-21-38-27/h3-12,27-32H,13-24H2,1-2H3/t27-,28-,29+,30+,31-,32+/m1/s1
InChIKeyNLQLPTCQLNQRBG-NPHSDDHZSA-N
MW602.72 g/mol
LogP3.54
Rot. Bonds6

About (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane

(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane (PubChem CID 10995616) has the molecular formula C33H46O10 and a molecular weight of 602.72 g/mol. Its IUPAC name is (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane.

Molecular Properties

Compound Name(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
PubChem CID10995616
Molecular FormulaC33H46O10
Molecular Weight602.72 g/mol
Exact Mass602.31
IUPAC Name(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
SMILESCC1(C)O[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3OCCOCCOCCOCCOCCO[C@H]3[C@H](OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C33H46O10/c1-33(2)42-31-29(40-23-25-9-5-3-6-10-25)27-28(30(32(31)43-33)41-24-26-11-7-4-8-12-26)39-22-20-37-18-16-35-14-13-34-15-17-36-19-21-38-27/h3-12,27-32H,13-24H2,1-2H3/t27-,28-,29+,30+,31-,32+/m1/s1
InChIKeyNLQLPTCQLNQRBG-NPHSDDHZSA-N
XLogP3.54
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane with MolForge

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Related Compounds

(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
CID 101198831
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 71094798
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
CID 11023166
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267

Frequently Asked Questions

What is the IUPAC name of (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane?
The IUPAC name of (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane (CID 10995616) is (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane.
What is the SMILES notation for (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane?
The canonical SMILES for (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane is CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)[C@@H]3OCCOCCOCCOCCOCCO[C@H]3[C@H](OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane?
The InChIKey is NLQLPTCQLNQRBG-NPHSDDHZSA-N. The full InChI is InChI=1S/C33H46O10/c1-33(2)42-31-29(40-23-25-9-5-3-6-10-25)27-28(30(32(31)43-33)41-24-26-11-7-4-8-12-26)39-22-20-37-18-16-35-14-13-34-15-17-36-19-21-38-27/h3-12,27-32H,13-24H2,1-2H3/t27-,28-,29+,30+,31-,32+/m1/s1.
What are the key properties of (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane?
(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane has a molecular weight of 602.72 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane is sourced from PubChem (CID 10995616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).