2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one

C34H36O12 — CID 90238295

IUPAC2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one
SMILESO=C1CCC2(CCO1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C34H36O12/c35-15-25-30(40)32(42)28(38)23(45-25)7-3-17-1-5-19-20-6-2-18(4-8-24-29(39)33(43)31(41)26(16-36)46-24)14-22(20)34(21(19)13-17)10-9-27(37)44-12-11-34/h1-2,5-6,13-14,23-26,28-33,35-36,38-43H,9-12,15-16H2/t23-,24-,25-,26-,28+,29+,30-,31-,32-,33-/m1/s1
InChIKeyCDFHCRKTXNFLLT-YHMDOXNHSA-N
MW636.65 g/mol
LogP-1.93
Rot. Bonds2

About 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one

2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one (PubChem CID 90238295) has the molecular formula C34H36O12 and a molecular weight of 636.65 g/mol. Its IUPAC name is 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one.

Molecular Properties

Compound Name2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one
PubChem CID90238295
Molecular FormulaC34H36O12
Molecular Weight636.65 g/mol
Exact Mass636.22
IUPAC Name2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one
SMILESO=C1CCC2(CCO1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12
InChIInChI=1S/C34H36O12/c35-15-25-30(40)32(42)28(38)23(45-25)7-3-17-1-5-19-20-6-2-18(4-8-24-29(39)33(43)31(41)26(16-36)46-24)14-22(20)34(21(19)13-17)10-9-27(37)44-12-11-34/h1-2,5-6,13-14,23-26,28-33,35-36,38-43H,9-12,15-16H2/t23-,24-,25-,26-,28+,29+,30-,31-,32-,33-/m1/s1
InChIKeyCDFHCRKTXNFLLT-YHMDOXNHSA-N
XLogP-1.93
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.65
LogP ≤ 5-1.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one?
The IUPAC name of 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one (CID 90238295) is 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one.
What is the SMILES notation for 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one?
The canonical SMILES for 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one is O=C1CCC2(CCO1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc12.
What is the InChIKey of 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one?
The InChIKey is CDFHCRKTXNFLLT-YHMDOXNHSA-N. The full InChI is InChI=1S/C34H36O12/c35-15-25-30(40)32(42)28(38)23(45-25)7-3-17-1-5-19-20-6-2-18(4-8-24-29(39)33(43)31(41)26(16-36)46-24)14-22(20)34(21(19)13-17)10-9-27(37)44-12-11-34/h1-2,5-6,13-14,23-26,28-33,35-36,38-43H,9-12,15-16H2/t23-,24-,25-,26-,28+,29+,30-,31-,32-,33-/m1/s1.
What are the key properties of 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one?
2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one has a molecular weight of 636.65 g/mol, XLogP of -1.93, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[2-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,5'-oxepane]-2'-one is sourced from PubChem (CID 90238295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).