(4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

C32H30Cl4O5 — CID 71844013

IUPAC(4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESC[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc(Cl)cc3Cl)cc(OCc3ccc(Cl)cc3Cl)c2C(=O)O1
InChIInChI=1S/C32H30Cl4O5/c1-20-6-5-9-26(37)8-4-2-3-7-21-14-27(39-18-22-10-12-24(33)15-28(22)35)17-30(31(21)32(38)41-20)40-19-23-11-13-25(34)16-29(23)36/h3,7,10-17,20H,2,4-6,8-9,18-19H2,1H3/t20-/m0/s1
InChIKeyAWDXNBUJIMDYDU-FQEVSTJZSA-N
MW636.40 g/mol
LogP9.94
Rot. Bonds6

About (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione

(4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (PubChem CID 71844013) has the molecular formula C32H30Cl4O5 and a molecular weight of 636.40 g/mol. Its IUPAC name is (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.

Molecular Properties

Compound Name(4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
PubChem CID71844013
Molecular FormulaC32H30Cl4O5
Molecular Weight636.40 g/mol
Exact Mass634.08
IUPAC Name(4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
SMILESC[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc(Cl)cc3Cl)cc(OCc3ccc(Cl)cc3Cl)c2C(=O)O1
InChIInChI=1S/C32H30Cl4O5/c1-20-6-5-9-26(37)8-4-2-3-7-21-14-27(39-18-22-10-12-24(33)15-28(22)35)17-30(31(21)32(38)41-20)40-19-23-11-13-25(34)16-29(23)36/h3,7,10-17,20H,2,4-6,8-9,18-19H2,1H3/t20-/m0/s1
InChIKeyAWDXNBUJIMDYDU-FQEVSTJZSA-N
XLogP9.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.40
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The IUPAC name of (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (CID 71844013) is (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione.
What is the SMILES notation for (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The canonical SMILES for (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccc(Cl)cc3Cl)cc(OCc3ccc(Cl)cc3Cl)c2C(=O)O1.
What is the InChIKey of (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
The InChIKey is AWDXNBUJIMDYDU-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H30Cl4O5/c1-20-6-5-9-26(37)8-4-2-3-7-21-14-27(39-18-22-10-12-24(33)15-28(22)35)17-30(31(21)32(38)41-20)40-19-23-11-13-25(34)16-29(23)36/h3,7,10-17,20H,2,4-6,8-9,18-19H2,1H3/t20-/m0/s1.
What are the key properties of (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione?
(4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione has a molecular weight of 636.40 g/mol, XLogP of 9.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-16,18-bis[(2,4-dichlorophenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione is sourced from PubChem (CID 71844013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).