3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one

C40H42B2O7 — CID 162455471

IUPAC3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC1(C)C2CC3OB(c4ccc5c(c4)Oc4cc(B6OC7C[C@@H]8C[C@@H](C8(C)C)[C@]7(C)O6)ccc4C54OC(=O)c5ccccc54)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C40H42B2O7/c1-36(2)21-15-31(36)38(5)33(17-21)46-41(48-38)23-11-13-27-29(19-23)44-30-20-24(42-47-34-18-22-16-32(37(22,3)4)39(34,6)49-42)12-14-28(30)40(27)26-10-8-7-9-25(26)35(43)45-40/h7-14,19-22,31-34H,15-18H2,1-6H3/t21-,22?,31-,32-,33?,34?,38-,39-,40?/m0/s1
InChIKeyBYLDDCRKJQGFMW-WFBUYPIHSA-N
MW656.39 g/mol
LogP6.13
Rot. Bonds2

About 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 162455471) has the molecular formula C40H42B2O7 and a molecular weight of 656.39 g/mol. Its IUPAC name is 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID162455471
Molecular FormulaC40H42B2O7
Molecular Weight656.39 g/mol
Exact Mass656.31
IUPAC Name3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC1(C)C2CC3OB(c4ccc5c(c4)Oc4cc(B6OC7C[C@@H]8C[C@@H](C8(C)C)[C@]7(C)O6)ccc4C54OC(=O)c5ccccc54)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C40H42B2O7/c1-36(2)21-15-31(36)38(5)33(17-21)46-41(48-38)23-11-13-27-29(19-23)44-30-20-24(42-47-34-18-22-16-32(37(22,3)4)39(34,6)49-42)12-14-28(30)40(27)26-10-8-7-9-25(26)35(43)45-40/h7-14,19-22,31-34H,15-18H2,1-6H3/t21-,22?,31-,32-,33?,34?,38-,39-,40?/m0/s1
InChIKeyBYLDDCRKJQGFMW-WFBUYPIHSA-N
XLogP6.13
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.39
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 162455471) is 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one is CC1(C)C2CC3OB(c4ccc5c(c4)Oc4cc(B6OC7C[C@@H]8C[C@@H](C8(C)C)[C@]7(C)O6)ccc4C54OC(=O)c5ccccc54)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is BYLDDCRKJQGFMW-WFBUYPIHSA-N. The full InChI is InChI=1S/C40H42B2O7/c1-36(2)21-15-31(36)38(5)33(17-21)46-41(48-38)23-11-13-27-29(19-23)44-30-20-24(42-47-34-18-22-16-32(37(22,3)4)39(34,6)49-42)12-14-28(30)40(27)26-10-8-7-9-25(26)35(43)45-40/h7-14,19-22,31-34H,15-18H2,1-6H3/t21-,22?,31-,32-,33?,34?,38-,39-,40?/m0/s1.
What are the key properties of 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 656.39 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-6'-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 162455471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).