6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C42H41ClO5 — CID 143847506

IUPAC6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCc1ccc(Cc2cc(C3OC4COC(c5ccccc5)OC4C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C42H41ClO5/c1-2-29-18-20-30(21-19-29)24-35-25-34(22-23-36(35)43)38-40(44-26-31-12-6-3-7-13-31)41(45-27-32-14-8-4-9-15-32)39-37(47-38)28-46-42(48-39)33-16-10-5-11-17-33/h3-23,25,37-42H,2,24,26-28H2,1H3
InChIKeyQFHYWIKQXDHDMT-UHFFFAOYSA-N
MW661.24 g/mol
LogP9.22
Rot. Bonds11

About 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 143847506) has the molecular formula C42H41ClO5 and a molecular weight of 661.24 g/mol. Its IUPAC name is 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID143847506
Molecular FormulaC42H41ClO5
Molecular Weight661.24 g/mol
Exact Mass660.26
IUPAC Name6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCc1ccc(Cc2cc(C3OC4COC(c5ccccc5)OC4C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C42H41ClO5/c1-2-29-18-20-30(21-19-29)24-35-25-34(22-23-36(35)43)38-40(44-26-31-12-6-3-7-13-31)41(45-27-32-14-8-4-9-15-32)39-37(47-38)28-46-42(48-39)33-16-10-5-11-17-33/h3-23,25,37-42H,2,24,26-28H2,1H3
InChIKeyQFHYWIKQXDHDMT-UHFFFAOYSA-N
XLogP9.22
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.24
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

(4aR,7S,8R,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 167040724
(6S,8S,8aR)-6-methyl-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71013745
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
(2S,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 71489871
acetonitrile;(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 144637105
(4aR,6R,7S,8R,8aR)-6-ethylsulfanyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101141629
(1R,3R,5S,7S,8R,9S)-5-methyl-11-phenyl-8-phenylmethoxy-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecane
CID 102251540
(8S,8aS)-7-methyl-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 173382281
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 143847506) is 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCc1ccc(Cc2cc(C3OC4COC(c5ccccc5)OC4C(OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is QFHYWIKQXDHDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41ClO5/c1-2-29-18-20-30(21-19-29)24-35-25-34(22-23-36(35)43)38-40(44-26-31-12-6-3-7-13-31)41(45-27-32-14-8-4-9-15-32)39-37(47-38)28-46-42(48-39)33-16-10-5-11-17-33/h3-23,25,37-42H,2,24,26-28H2,1H3.
What are the key properties of 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 661.24 g/mol, XLogP of 9.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 143847506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).