(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane

C35H35ClO5 — CID 144747134

IUPAC(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
SMILESCCOc1ccc(Cc2cc(C3CC(OCc4ccccc4)[C@H](OCc4ccccc4)C4(CO4)O3)ccc2Cl)cc1
InChIInChI=1S/C35H35ClO5/c1-2-37-30-16-13-25(14-17-30)19-29-20-28(15-18-31(29)36)32-21-33(38-22-26-9-5-3-6-10-26)34(35(41-32)24-40-35)39-23-27-11-7-4-8-12-27/h3-18,20,32-34H,2,19,21-24H2,1H3/t32?,33?,34-,35?/m0/s1
InChIKeyAPNIEYZYFSEPJM-URPJYLLXSA-N
MW571.11 g/mol
LogP7.69
Rot. Bonds11

About (8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane

(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane (PubChem CID 144747134) has the molecular formula C35H35ClO5 and a molecular weight of 571.11 g/mol. Its IUPAC name is (8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
PubChem CID144747134
Molecular FormulaC35H35ClO5
Molecular Weight571.11 g/mol
Exact Mass570.22
IUPAC Name(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
SMILESCCOc1ccc(Cc2cc(C3CC(OCc4ccccc4)[C@H](OCc4ccccc4)C4(CO4)O3)ccc2Cl)cc1
InChIInChI=1S/C35H35ClO5/c1-2-37-30-16-13-25(14-17-30)19-29-20-28(15-18-31(29)36)32-21-33(38-22-26-9-5-3-6-10-26)34(35(41-32)24-40-35)39-23-27-11-7-4-8-12-27/h3-18,20,32-34H,2,19,21-24H2,1H3/t32?,33?,34-,35?/m0/s1
InChIKeyAPNIEYZYFSEPJM-URPJYLLXSA-N
XLogP7.69
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.11
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane
CID 144747197
3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane
CID 144637098
[(3S,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 52914724
(1R,3S,4R,5S,6R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methoxy-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 141431951
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-tris(phenylmethoxy)-1,8,12-trioxaspiro[5.7]tridecan-10-one
CID 123976746
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carbaldehyde;ethane
CID 144812951
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170
(3R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 145093462
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
2-amino-1-[(1R,2R,3S,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octan-1-yl]ethanol
CID 118377944
(3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 167017897

Frequently Asked Questions

What is the IUPAC name of (8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane?
The IUPAC name of (8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane (CID 144747134) is (8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane.
What is the SMILES notation for (8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane?
The canonical SMILES for (8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane is CCOc1ccc(Cc2cc(C3CC(OCc4ccccc4)[C@H](OCc4ccccc4)C4(CO4)O3)ccc2Cl)cc1.
What is the InChIKey of (8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane?
The InChIKey is APNIEYZYFSEPJM-URPJYLLXSA-N. The full InChI is InChI=1S/C35H35ClO5/c1-2-37-30-16-13-25(14-17-30)19-29-20-28(15-18-31(29)36)32-21-33(38-22-26-9-5-3-6-10-26)34(35(41-32)24-40-35)39-23-27-11-7-4-8-12-27/h3-18,20,32-34H,2,19,21-24H2,1H3/t32?,33?,34-,35?/m0/s1.
What are the key properties of (8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane?
(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane has a molecular weight of 571.11 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane is sourced from PubChem (CID 144747134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).