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

C23H29ClO6S — CID 135360405

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCCOCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C23H29ClO6S/c1-3-7-28-8-6-16-4-5-17(31-16)9-14-10-18-15(11-19(14)24)12-29-23(18)22(27)21(26)20(25)13(2)30-23/h4-5,10-11,13,20-22,25-27H,3,6-9,12H2,1-2H3/t13-,20-,21+,22-,23+/m1/s1
InChIKeyBJLRFXBDKXVNOU-HMXWYGJXSA-N
MW469.00 g/mol
LogP3.15
Rot. Bonds7

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

(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (PubChem CID 135360405) has the molecular formula C23H29ClO6S and a molecular weight of 469.00 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]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-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
PubChem CID135360405
Molecular FormulaC23H29ClO6S
Molecular Weight469.00 g/mol
Exact Mass468.14
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
SMILESCCCOCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIInChI=1S/C23H29ClO6S/c1-3-7-28-8-6-16-4-5-17(31-16)9-14-10-18-15(11-19(14)24)12-29-23(18)22(27)21(26)20(25)13(2)30-23/h4-5,10-11,13,20-22,25-27H,3,6-9,12H2,1-2H3/t13-,20-,21+,22-,23+/m1/s1
InChIKeyBJLRFXBDKXVNOU-HMXWYGJXSA-N
XLogP3.15
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]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-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol (CID 135360405) is (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]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-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]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-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is CCCOCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
The InChIKey is BJLRFXBDKXVNOU-HMXWYGJXSA-N. The full InChI is InChI=1S/C23H29ClO6S/c1-3-7-28-8-6-16-4-5-17(31-16)9-14-10-18-15(11-19(14)24)12-29-23(18)22(27)21(26)20(25)13(2)30-23/h4-5,10-11,13,20-22,25-27H,3,6-9,12H2,1-2H3/t13-,20-,21+,22-,23+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol has a molecular weight of 469.00 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-[[5-(2-propoxyethyl)thiophen-2-yl]methyl]spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 135360405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).