(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

C23H28O5 — CID 135360672

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H28O5/c1-3-4-15-5-7-16(8-6-15)11-17-9-10-18-13-27-23(19(18)12-17)22(26)21(25)20(24)14(2)28-23/h5-10,12,14,20-22,24-26H,3-4,11,13H2,1-2H3/t14-,20-,21+,22-,23+/m1/s1
InChIKeyNJRQFWNACNUUEY-RLZMAHOWSA-N
MW384.47 g/mol
LogP2.41
Rot. Bonds4

About (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360672) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.

Molecular Properties

Compound Name(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360672
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H28O5/c1-3-4-15-5-7-16(8-6-15)11-17-9-10-18-13-27-23(19(18)12-17)22(26)21(25)20(24)14(2)28-23/h5-10,12,14,20-22,24-26H,3-4,11,13H2,1-2H3/t14-,20-,21+,22-,23+/m1/s1
InChIKeyNJRQFWNACNUUEY-RLZMAHOWSA-N
XLogP2.41
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol with MolForge

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Related Compounds

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CID 18666587
1,2,3-Trideoxy-4,6:5,7-bis-O-((4-propylphenyl)methylene)-nonitol
CID 58995446
(3S,3'R,4'S,5'S,6'R)-6-chloro-5-[(2-fluoro-3-methylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 45488083
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134498385
Di(p-tolylidene)sorbitol
CID 11069095
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CID 9797582
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 9798876
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(4-methylbenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9862956
(2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9929398

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The IUPAC name of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360672) is (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol.
What is the SMILES notation for (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The canonical SMILES for (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is NJRQFWNACNUUEY-RLZMAHOWSA-N. The full InChI is InChI=1S/C23H28O5/c1-3-4-15-5-7-16(8-6-15)11-17-9-10-18-13-27-23(19(18)12-17)22(26)21(25)20(24)14(2)28-23/h5-10,12,14,20-22,24-26H,3-4,11,13H2,1-2H3/t14-,20-,21+,22-,23+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 384.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).