ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane

C27H50O3P2 — CID 87284896

IUPACditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane
SMILESCC1CC[C@H](CP(C(C)(C)C)C(C)(C)C)[C@@H]1C1(CP)C2(C)CC3(C)OC(C)(CC1(C)O3)O2
InChIInChI=1S/C27H50O3P2/c1-18-12-13-19(14-32(21(2,3)4)22(5,6)7)20(18)27(17-31)23(8)15-25(10)29-24(27,9)16-26(11,28-23)30-25/h18-20H,12-17,31H2,1-11H3/t18?,19-,20-,23?,24?,25?,26?,27?/m1/s1
InChIKeyIWKLHJYBSZNWNC-MPMVCJCPSA-N
MW484.64 g/mol
LogP7.41
Rot. Bonds4

About ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane

ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane (PubChem CID 87284896) has the molecular formula C27H50O3P2 and a molecular weight of 484.64 g/mol. Its IUPAC name is ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane.

Molecular Properties

Compound Nameditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane
PubChem CID87284896
Molecular FormulaC27H50O3P2
Molecular Weight484.64 g/mol
Exact Mass484.32
IUPAC Nameditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane
SMILESCC1CC[C@H](CP(C(C)(C)C)C(C)(C)C)[C@@H]1C1(CP)C2(C)CC3(C)OC(C)(CC1(C)O3)O2
InChIInChI=1S/C27H50O3P2/c1-18-12-13-19(14-32(21(2,3)4)22(5,6)7)20(18)27(17-31)23(8)15-25(10)29-24(27,9)16-26(11,28-23)30-25/h18-20H,12-17,31H2,1-11H3/t18?,19-,20-,23?,24?,25?,26?,27?/m1/s1
InChIKeyIWKLHJYBSZNWNC-MPMVCJCPSA-N
XLogP7.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane?
The IUPAC name of ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane (CID 87284896) is ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane.
What is the SMILES notation for ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane?
The canonical SMILES for ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane is CC1CC[C@H](CP(C(C)(C)C)C(C)(C)C)[C@@H]1C1(CP)C2(C)CC3(C)OC(C)(CC1(C)O3)O2.
What is the InChIKey of ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane?
The InChIKey is IWKLHJYBSZNWNC-MPMVCJCPSA-N. The full InChI is InChI=1S/C27H50O3P2/c1-18-12-13-19(14-32(21(2,3)4)22(5,6)7)20(18)27(17-31)23(8)15-25(10)29-24(27,9)16-26(11,28-23)30-25/h18-20H,12-17,31H2,1-11H3/t18?,19-,20-,23?,24?,25?,26?,27?/m1/s1.
What are the key properties of ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane?
ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane has a molecular weight of 484.64 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-[[(1S,2R)-3-methyl-2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]cyclopentyl]methyl]phosphane is sourced from PubChem (CID 87284896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).