(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol

C26H34O5 — CID 135377208

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
SMILESCCCc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C)cc2)c2c1CCC2
InChIInChI=1S/C26H34O5/c1-3-5-19-20-7-4-6-18(20)17(12-16-10-8-15(2)9-11-16)13-21(19)26-25(30)24(29)23(28)22(14-27)31-26/h8-11,13,22-30H,3-7,12,14H2,1-2H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyQLQVECUBDSBEDN-RTJMFUJLSA-N
MW426.55 g/mol
LogP2.54
Rot. Bonds6

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol (PubChem CID 135377208) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
PubChem CID135377208
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
SMILESCCCc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C)cc2)c2c1CCC2
InChIInChI=1S/C26H34O5/c1-3-5-19-20-7-4-6-18(20)17(12-16-10-8-15(2)9-11-16)13-21(19)26-25(30)24(29)23(28)22(14-27)31-26/h8-11,13,22-30H,3-7,12,14H2,1-2H3/t22-,23-,24+,25-,26+/m1/s1
InChIKeyQLQVECUBDSBEDN-RTJMFUJLSA-N
XLogP2.54
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol (CID 135377208) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol is CCCc1c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Cc2ccc(C)cc2)c2c1CCC2.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
The InChIKey is QLQVECUBDSBEDN-RTJMFUJLSA-N. The full InChI is InChI=1S/C26H34O5/c1-3-5-19-20-7-4-6-18(20)17(12-16-10-8-15(2)9-11-16)13-21(19)26-25(30)24(29)23(28)22(14-27)31-26/h8-11,13,22-30H,3-7,12,14H2,1-2H3/t22-,23-,24+,25-,26+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol has a molecular weight of 426.55 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[7-[(4-methylphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol is sourced from PubChem (CID 135377208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).