(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol

C25H25ClO4 — CID 146349864

IUPAC(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(CCc3cc(Cl)c(Cc4ccc5ccccc5c4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H25ClO4/c1-14-22(27)23(28)24(29)25(30-14)9-8-18-13-21(26)19(12-20(18)25)11-15-6-7-16-4-2-3-5-17(16)10-15/h2-7,10,12-14,22-24,27-29H,8-9,11H2,1H3/t14-,22-,23+,24-,25+/m1/s1
InChIKeyHFTYQMMAKQSNAT-HQRMJRMSSA-N
MW424.92 g/mol
LogP3.73
Rot. Bonds2

About (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol

(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol (PubChem CID 146349864) has the molecular formula C25H25ClO4 and a molecular weight of 424.92 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-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-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol
PubChem CID146349864
Molecular FormulaC25H25ClO4
Molecular Weight424.92 g/mol
Exact Mass424.14
IUPAC Name(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol
SMILESC[C@H]1O[C@]2(CCc3cc(Cl)c(Cc4ccc5ccccc5c4)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H25ClO4/c1-14-22(27)23(28)24(29)25(30-14)9-8-18-13-21(26)19(12-20(18)25)11-15-6-7-16-4-2-3-5-17(16)10-15/h2-7,10,12-14,22-24,27-29H,8-9,11H2,1H3/t14-,22-,23+,24-,25+/m1/s1
InChIKeyHFTYQMMAKQSNAT-HQRMJRMSSA-N
XLogP3.73
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol with MolForge

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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-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-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-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol (CID 146349864) is (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-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-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-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-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol is C[C@H]1O[C@]2(CCc3cc(Cl)c(Cc4ccc5ccccc5c4)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol?
The InChIKey is HFTYQMMAKQSNAT-HQRMJRMSSA-N. The full InChI is InChI=1S/C25H25ClO4/c1-14-22(27)23(28)24(29)25(30-14)9-8-18-13-21(26)19(12-20(18)25)11-15-6-7-16-4-2-3-5-17(16)10-15/h2-7,10,12-14,22-24,27-29H,8-9,11H2,1H3/t14-,22-,23+,24-,25+/m1/s1.
What are the key properties of (3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol?
(3S,3'R,4'S,5'S,6'R)-6-chloro-6'-methyl-5-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol has a molecular weight of 424.92 g/mol, XLogP of 3.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 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-(naphthalen-2-ylmethyl)spiro[1,2-dihydroindene-3,2'-oxane]-3',4',5'-triol is sourced from PubChem (CID 146349864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).