(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one

C42H41ClO6 — CID 145042215

IUPAC(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](COCc4ccccc4)C(=O)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C42H41ClO6/c1-2-46-36-21-18-30(19-22-36)24-35-25-34(20-23-37(35)43)40-42(48-28-33-16-10-5-11-17-33)41(47-27-32-14-8-4-9-15-32)39(44)38(49-40)29-45-26-31-12-6-3-7-13-31/h3-23,25,38,40-42H,2,24,26-29H2,1H3/t38-,40+,41+,42?/m1/s1
InChIKeyKKBBOLLMOCVWMH-LUBMUGHFSA-N
MW677.24 g/mol
LogP8.73
Rot. Bonds15

About (2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one

(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one (PubChem CID 145042215) has the molecular formula C42H41ClO6 and a molecular weight of 677.24 g/mol. Its IUPAC name is (2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
PubChem CID145042215
Molecular FormulaC42H41ClO6
Molecular Weight677.24 g/mol
Exact Mass676.26
IUPAC Name(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](COCc4ccccc4)C(=O)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1
InChIInChI=1S/C42H41ClO6/c1-2-46-36-21-18-30(19-22-36)24-35-25-34(20-23-37(35)43)40-42(48-28-33-16-10-5-11-17-33)41(47-27-32-14-8-4-9-15-32)39(44)38(49-40)29-45-26-31-12-6-3-7-13-31/h3-23,25,38,40-42H,2,24,26-29H2,1H3/t38-,40+,41+,42?/m1/s1
InChIKeyKKBBOLLMOCVWMH-LUBMUGHFSA-N
XLogP8.73
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.24
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one?
The IUPAC name of (2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one (CID 145042215) is (2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one.
What is the SMILES notation for (2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one?
The canonical SMILES for (2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one is CCOc1ccc(Cc2cc([C@@H]3O[C@H](COCc4ccccc4)C(=O)[C@H](OCc4ccccc4)C3OCc3ccccc3)ccc2Cl)cc1.
What is the InChIKey of (2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one?
The InChIKey is KKBBOLLMOCVWMH-LUBMUGHFSA-N. The full InChI is InChI=1S/C42H41ClO6/c1-2-46-36-21-18-30(19-22-36)24-35-25-34(20-23-37(35)43)40-42(48-28-33-16-10-5-11-17-33)41(47-27-32-14-8-4-9-15-32)39(44)38(49-40)29-45-26-31-12-6-3-7-13-31/h3-23,25,38,40-42H,2,24,26-29H2,1H3/t38-,40+,41+,42?/m1/s1.
What are the key properties of (2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one?
(2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one has a molecular weight of 677.24 g/mol, XLogP of 8.73, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-one is sourced from PubChem (CID 145042215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).