CID 53342934

C42H44O10 — CID 53342934

IUPAC—
SMILESc1ccc(CO[C@H]2[C@@H]3OCc4ccccc4CO[C@@H]3CO[C@]23CO[C@@]2(CO3)OC[C@H]3OCc4ccccc4CO[C@H]3[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C42H44O10/c1-3-11-29(12-4-1)19-47-39-37-35(43-21-31-15-7-9-17-33(31)23-45-37)25-49-41(39)27-52-42(28-51-41)40(48-20-30-13-5-2-6-14-30)38-36(26-50-42)44-22-32-16-8-10-18-34(32)24-46-38/h1-18,35-40H,19-28H2/t35-,36-,37-,38-,39+,40+,41-,42+/m1/s1
InChIKeyCHOFLLZCGNFUPR-SLDPZQNXSA-N
MW708.80 g/mol
LogP5.63
Rot. Bonds6

About CID 53342934

CID 53342934 (PubChem CID 53342934) has the molecular formula C42H44O10 and a molecular weight of 708.80 g/mol.

Molecular Properties

Compound NameCID 53342934
PubChem CID53342934
Molecular FormulaC42H44O10
Molecular Weight708.80 g/mol
Exact Mass708.29
IUPAC Name—
SMILESc1ccc(CO[C@H]2[C@@H]3OCc4ccccc4CO[C@@H]3CO[C@]23CO[C@@]2(CO3)OC[C@H]3OCc4ccccc4CO[C@H]3[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C42H44O10/c1-3-11-29(12-4-1)19-47-39-37-35(43-21-31-15-7-9-17-33(31)23-45-37)25-49-41(39)27-52-42(28-51-41)40(48-20-30-13-5-2-6-14-30)38-36(26-50-42)44-22-32-16-8-10-18-34(32)24-46-38/h1-18,35-40H,19-28H2/t35-,36-,37-,38-,39+,40+,41-,42+/m1/s1
InChIKeyCHOFLLZCGNFUPR-SLDPZQNXSA-N
XLogP5.63
TPSA92.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.80
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(2'R,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-phenyl-7'-phenylmethoxyspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 11003850
[(1R,4S)-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 140600133
(15S,16S,17S)-15-fluoro-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
CID 90727270
(1S,13R,16R,17R)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol
CID 68781201
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
(1'R,3'aS,4S,11'aR)-2,2-dimethyl-1'-(phenylmethoxymethyl)spiro[1,3-dioxolane-4,3'-3a,5,10,11a-tetrahydro-1H-furo[3,4-c][2,5]benzodioxocine]
CID 11704291
(1R,2S,3R,4R,16R,17R,18S,19S,22S,23S,24R,25R,37R,38R,39S,40R)-2,3,17,18,23,24,38,39-octakis(phenylmethoxy)-6,14,20,27,35,41,43,45,47,48,50,52-dodecaoxanonacyclo[38.2.2.219,22.11,4.18,12.116,19.122,25.129,33.137,40]dopentaconta-8(51),9,11,29,31,33(46)-hexaene
CID 177409537
(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 102374432
(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101138684
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(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
(1R,17S)-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-trien-15-ol;(1S,15S,17S)-15-methyl-16,17-bis(phenylmethoxy)-2,11,14-trioxatricyclo[11.3.1.04,9]heptadeca-4,6,8-triene
CID 90947538

Frequently Asked Questions

What is the IUPAC name of CID 53342934?
The IUPAC name of CID 53342934 (CID 53342934) is not available.
What is the SMILES notation for CID 53342934?
The canonical SMILES for CID 53342934 is c1ccc(CO[C@H]2[C@@H]3OCc4ccccc4CO[C@@H]3CO[C@]23CO[C@@]2(CO3)OC[C@H]3OCc4ccccc4CO[C@H]3[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of CID 53342934?
The InChIKey is CHOFLLZCGNFUPR-SLDPZQNXSA-N. The full InChI is InChI=1S/C42H44O10/c1-3-11-29(12-4-1)19-47-39-37-35(43-21-31-15-7-9-17-33(31)23-45-37)25-49-41(39)27-52-42(28-51-41)40(48-20-30-13-5-2-6-14-30)38-36(26-50-42)44-22-32-16-8-10-18-34(32)24-46-38/h1-18,35-40H,19-28H2/t35-,36-,37-,38-,39+,40+,41-,42+/m1/s1.
What are the key properties of CID 53342934?
CID 53342934 has a molecular weight of 708.80 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53342934 is sourced from PubChem (CID 53342934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).