5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde

C19H19ClO6S — CID 134469646

IUPAC5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde
SMILESC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(C=O)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H19ClO6S/c1-9-16(22)17(23)18(24)19(26-9)14-5-10(15(20)6-11(14)8-25-19)4-12-2-3-13(7-21)27-12/h2-3,5-7,9,16-18,22-24H,4,8H2,1H3/t9-,16-,17+,18-,19+/m1/s1
InChIKeyBHTLHZMGGQDGNV-UVICMKTJSA-N
MW410.88 g/mol
LogP1.99
Rot. Bonds3

About 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde

5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde (PubChem CID 134469646) has the molecular formula C19H19ClO6S and a molecular weight of 410.88 g/mol. Its IUPAC name is 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde
PubChem CID134469646
Molecular FormulaC19H19ClO6S
Molecular Weight410.88 g/mol
Exact Mass410.06
IUPAC Name5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde
SMILESC[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(C=O)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H19ClO6S/c1-9-16(22)17(23)18(24)19(26-9)14-5-10(15(20)6-11(14)8-25-19)4-12-2-3-13(7-21)27-12/h2-3,5-7,9,16-18,22-24H,4,8H2,1H3/t9-,16-,17+,18-,19+/m1/s1
InChIKeyBHTLHZMGGQDGNV-UVICMKTJSA-N
XLogP1.99
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde (CID 134469646) is 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde is C[C@H]1O[C@]2(OCc3cc(Cl)c(Cc4ccc(C=O)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde?
The InChIKey is BHTLHZMGGQDGNV-UVICMKTJSA-N. The full InChI is InChI=1S/C19H19ClO6S/c1-9-16(22)17(23)18(24)19(26-9)14-5-10(15(20)6-11(14)8-25-19)4-12-2-3-13(7-21)27-12/h2-3,5-7,9,16-18,22-24H,4,8H2,1H3/t9-,16-,17+,18-,19+/m1/s1.
What are the key properties of 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde?
5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde has a molecular weight of 410.88 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 134469646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).