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

C23H28O5 — CID 135360466

IUPAC(3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCC(C)c1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H28O5/c1-13(2)17-7-4-15(5-8-17)10-16-6-9-18-12-27-23(19(18)11-16)22(26)21(25)20(24)14(3)28-23/h4-9,11,13-14,20-22,24-26H,10,12H2,1-3H3/t14-,20-,21+,22-,23+/m1/s1
InChIKeyPGJRCIWQZMIYIZ-RLZMAHOWSA-N
MW384.47 g/mol
LogP2.59
Rot. Bonds3

About (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propan-2-ylphenyl)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-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360466) 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-propan-2-ylphenyl)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-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360466
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-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCC(C)c1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C23H28O5/c1-13(2)17-7-4-15(5-8-17)10-16-6-9-18-12-27-23(19(18)11-16)22(26)21(25)20(24)14(3)28-23/h4-9,11,13-14,20-22,24-26H,10,12H2,1-3H3/t14-,20-,21+,22-,23+/m1/s1
InChIKeyPGJRCIWQZMIYIZ-RLZMAHOWSA-N
XLogP2.59
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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CID 45488083
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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propan-2-ylphenyl)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-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360466) is (3S,3'R,4'S,5'S,6'R)-6'-methyl-5-[(4-propan-2-ylphenyl)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-propan-2-ylphenyl)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-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CC(C)c1ccc(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-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is PGJRCIWQZMIYIZ-RLZMAHOWSA-N. The full InChI is InChI=1S/C23H28O5/c1-13(2)17-7-4-15(5-8-17)10-16-6-9-18-12-27-23(19(18)11-16)22(26)21(25)20(24)14(3)28-23/h4-9,11,13-14,20-22,24-26H,10,12H2,1-3H3/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-propan-2-ylphenyl)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-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 384.47 g/mol, XLogP of 2.59, 3 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-propan-2-ylphenyl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).