(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol

C23H27ClO4 — CID 147438965

IUPAC(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
SMILESCCCc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C23H27ClO4/c1-2-3-14-4-6-15(7-5-14)12-17-13-16(8-9-18(17)24)21-19(25)20(26)22(27)23(28-21)10-11-23/h4-9,13,19-22,25-27H,2-3,10-12H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyDVVMFCPIRBPILU-CZYKHXBRSA-N
MW402.92 g/mol
LogP3.57
Rot. Bonds5

About (5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol

(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol (PubChem CID 147438965) has the molecular formula C23H27ClO4 and a molecular weight of 402.92 g/mol. Its IUPAC name is (5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol.

Molecular Properties

Compound Name(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
PubChem CID147438965
Molecular FormulaC23H27ClO4
Molecular Weight402.92 g/mol
Exact Mass402.16
IUPAC Name(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
SMILESCCCc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C23H27ClO4/c1-2-3-14-4-6-15(7-5-14)12-17-13-16(8-9-18(17)24)21-19(25)20(26)22(27)23(28-21)10-11-23/h4-9,13,19-22,25-27H,2-3,10-12H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyDVVMFCPIRBPILU-CZYKHXBRSA-N
XLogP3.57
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-10-methyl-1,8,12-trioxaspiro[5.7]tridecane-3,4,5-triol
CID 72709455
(3S,4R,5R,6S)-6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-2,2-dimethyloxane-3,4,5-triol
CID 67074452
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(dihydroxymethyl)-4-oxaspiro[2.5]octane-6,7,8-triol
CID 67074694
1-chloro-4-(3,5-dimethylcyclohexyl)-2-[(4-propylphenyl)methyl]benzene
CID 146415253
3-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-5-(hydroxymethyl)cyclohexan-1-ol
CID 134484877
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 123548400
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(5R,7S,8R,9R,10S)-7-[3-[(4-ethylphenyl)methyl]-4-methylphenyl]-1,6-dioxaspiro[4.5]decane-8,9,10-triol
CID 46881762
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
The IUPAC name of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol (CID 147438965) is (5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol.
What is the SMILES notation for (5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
The canonical SMILES for (5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol is CCCc1ccc(Cc2cc([C@@H]3OC4(CC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
The InChIKey is DVVMFCPIRBPILU-CZYKHXBRSA-N. The full InChI is InChI=1S/C23H27ClO4/c1-2-3-14-4-6-15(7-5-14)12-17-13-16(8-9-18(17)24)21-19(25)20(26)22(27)23(28-21)10-11-23/h4-9,13,19-22,25-27H,2-3,10-12H2,1H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of (5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol?
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol has a molecular weight of 402.92 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R,8S)-5-[4-chloro-3-[(4-propylphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol is sourced from PubChem (CID 147438965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).