(1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde

C23H25ClO4 — CID 130316148

IUPAC(1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
SMILESCCOc1ccc(Cc2cc([C@]34C[C@@H](C=O)C[C@](C)(CO3)O4)ccc2Cl)cc1
InChIInChI=1S/C23H25ClO4/c1-3-26-20-7-4-16(5-8-20)10-18-11-19(6-9-21(18)24)23-13-17(14-25)12-22(2,28-23)15-27-23/h4-9,11,14,17H,3,10,12-13,15H2,1-2H3/t17-,22+,23+/m0/s1
InChIKeyLTSNSRGLVJPDNP-JJEOQYAHSA-N
MW400.90 g/mol
LogP4.90
Rot. Bonds6

About (1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde

(1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde (PubChem CID 130316148) has the molecular formula C23H25ClO4 and a molecular weight of 400.90 g/mol. Its IUPAC name is (1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
PubChem CID130316148
Molecular FormulaC23H25ClO4
Molecular Weight400.90 g/mol
Exact Mass400.14
IUPAC Name(1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde
SMILESCCOc1ccc(Cc2cc([C@]34C[C@@H](C=O)C[C@](C)(CO3)O4)ccc2Cl)cc1
InChIInChI=1S/C23H25ClO4/c1-3-26-20-7-4-16(5-8-20)10-18-11-19(6-9-21(18)24)23-13-17(14-25)12-22(2,28-23)15-27-23/h4-9,11,14,17H,3,10,12-13,15H2,1-2H3/t17-,22+,23+/m0/s1
InChIKeyLTSNSRGLVJPDNP-JJEOQYAHSA-N
XLogP4.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.90
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-ethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 144747096
(1S,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 118457969
(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
(1S,2S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 118458001
(1S,5R)-1-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methyl-8-oxabicyclo[3.2.1]octane
CID 126639441
(1S,2R,4S,6S,9R)-9-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-phenyl-2-sulfanyl-3,5,10,12-tetraoxatricyclo[7.2.1.01,6]dodecan-7-ol
CID 145177282
3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane
CID 118457822
(2S,3S,4R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2-hydroxypropan-2-yl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
CID 118377806
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
[(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate
CID 145183268
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
(3R,4S,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6,6-bis(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 155645905

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde?
The IUPAC name of (1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde (CID 130316148) is (1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde.
What is the SMILES notation for (1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde?
The canonical SMILES for (1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde is CCOc1ccc(Cc2cc([C@]34C[C@@H](C=O)C[C@](C)(CO3)O4)ccc2Cl)cc1.
What is the InChIKey of (1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde?
The InChIKey is LTSNSRGLVJPDNP-JJEOQYAHSA-N. The full InChI is InChI=1S/C23H25ClO4/c1-3-26-20-7-4-16(5-8-20)10-18-11-19(6-9-21(18)24)23-13-17(14-25)12-22(2,28-23)15-27-23/h4-9,11,14,17H,3,10,12-13,15H2,1-2H3/t17-,22+,23+/m0/s1.
What are the key properties of (1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde?
(1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde has a molecular weight of 400.90 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methyl-6,8-dioxabicyclo[3.2.1]octane-3-carbaldehyde is sourced from PubChem (CID 130316148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).