[8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane

C41H52O6P2 — CID 158297312

IUPAC[8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane
SMILESCC12CC3(C)OC(C)(CC(C)(O1)C3(CP)C1=C(C3(CP)C4(C)CC5(C)OC(C)(CC3(C)O5)O4)C(c3ccccc3)C(c3ccccc3)=C1)O2
InChIInChI=1S/C41H52O6P2/c1-32-20-36(5)43-33(2,21-37(6,42-32)46-36)40(32,24-48)29-19-28(26-15-11-9-12-16-26)30(27-17-13-10-14-18-27)31(29)41(25-49)34(3)22-38(7)45-35(41,4)23-39(8,44-34)47-38/h9-19,30H,20-25,48-49H2,1-8H3
InChIKeyBMFAVUPWBGRWPX-UHFFFAOYSA-N
MW702.81 g/mol
LogP8.53
Rot. Bonds6

About [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane

[8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane (PubChem CID 158297312) has the molecular formula C41H52O6P2 and a molecular weight of 702.81 g/mol. Its IUPAC name is [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane.

Molecular Properties

Compound Name[8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane
PubChem CID158297312
Molecular FormulaC41H52O6P2
Molecular Weight702.81 g/mol
Exact Mass702.32
IUPAC Name[8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane
SMILESCC12CC3(C)OC(C)(CC(C)(O1)C3(CP)C1=C(C3(CP)C4(C)CC5(C)OC(C)(CC3(C)O5)O4)C(c3ccccc3)C(c3ccccc3)=C1)O2
InChIInChI=1S/C41H52O6P2/c1-32-20-36(5)43-33(2,21-37(6,42-32)46-36)40(32,24-48)29-19-28(26-15-11-9-12-16-26)30(27-17-13-10-14-18-27)31(29)41(25-49)34(3)22-38(7)45-35(41,4)23-39(8,44-34)47-38/h9-19,30H,20-25,48-49H2,1-8H3
InChIKeyBMFAVUPWBGRWPX-UHFFFAOYSA-N
XLogP8.53
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.81
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane?
The IUPAC name of [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane (CID 158297312) is [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane.
What is the SMILES notation for [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane?
The canonical SMILES for [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane is CC12CC3(C)OC(C)(CC(C)(O1)C3(CP)C1=C(C3(CP)C4(C)CC5(C)OC(C)(CC3(C)O5)O4)C(c3ccccc3)C(c3ccccc3)=C1)O2.
What is the InChIKey of [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane?
The InChIKey is BMFAVUPWBGRWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O6P2/c1-32-20-36(5)43-33(2,21-37(6,42-32)46-36)40(32,24-48)29-19-28(26-15-11-9-12-16-26)30(27-17-13-10-14-18-27)31(29)41(25-49)34(3)22-38(7)45-35(41,4)23-39(8,44-34)47-38/h9-19,30H,20-25,48-49H2,1-8H3.
What are the key properties of [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane?
[8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane has a molecular weight of 702.81 g/mol, XLogP of 8.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3,4-diphenyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopenta-1,4-dien-1-yl]-1,3,5,7-tetramethyl-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]methylphosphane is sourced from PubChem (CID 158297312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).