(3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole

C22H28O2P2 — CID 155887893

IUPAC(3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole
SMILESCC(C)(C)[P@@]1c2ccccc2OC1C1Oc2ccccc2[P@]1C(C)(C)C
InChIInChI=1S/C22H28O2P2/c1-21(2,3)25-17-13-9-7-11-15(17)23-19(25)20-24-16-12-8-10-14-18(16)26(20)22(4,5)6/h7-14,19-20H,1-6H3/t19?,20?,25-,26-/m0/s1
InChIKeyCAVTUIDTRDJLGP-TZNWWYNESA-N
MW386.41 g/mol
LogP5.64
Rot. Bonds1

About (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole

(3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole (PubChem CID 155887893) has the molecular formula C22H28O2P2 and a molecular weight of 386.41 g/mol. Its IUPAC name is (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole.

Molecular Properties

Compound Name(3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole
PubChem CID155887893
Molecular FormulaC22H28O2P2
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name(3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole
SMILESCC(C)(C)[P@@]1c2ccccc2OC1C1Oc2ccccc2[P@]1C(C)(C)C
InChIInChI=1S/C22H28O2P2/c1-21(2,3)25-17-13-9-7-11-15(17)23-19(25)20-24-16-12-8-10-14-18(16)26(20)22(4,5)6/h7-14,19-20H,1-6H3/t19?,20?,25-,26-/m0/s1
InChIKeyCAVTUIDTRDJLGP-TZNWWYNESA-N
XLogP5.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole?
The IUPAC name of (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole (CID 155887893) is (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole.
What is the SMILES notation for (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole?
The canonical SMILES for (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole is CC(C)(C)[P@@]1c2ccccc2OC1C1Oc2ccccc2[P@]1C(C)(C)C.
What is the InChIKey of (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole?
The InChIKey is CAVTUIDTRDJLGP-TZNWWYNESA-N. The full InChI is InChI=1S/C22H28O2P2/c1-21(2,3)25-17-13-9-7-11-15(17)23-19(25)20-24-16-12-8-10-14-18(16)26(20)22(4,5)6/h7-14,19-20H,1-6H3/t19?,20?,25-,26-/m0/s1.
What are the key properties of (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole?
(3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole has a molecular weight of 386.41 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-2-[(3S)-3-tert-butyl-2H-1,3-benzoxaphosphol-2-yl]-2H-1,3-benzoxaphosphole is sourced from PubChem (CID 155887893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).