CID 66876056

C39H57ClO5SSi2 — CID 66876056

IUPAC—
SMILESCOC(=O)CCCC#CC[C@H]1C(=O)C[C@@H](C(C)(C)O[Si]C(C)(C)C)[C@@H]1C=CC(CCc1sc2ccccc2c1Cl)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H57ClO5SSi2/c1-37(2,3)47-45-39(7,8)31-26-32(41)29(18-14-12-13-15-21-35(42)43-9)28(31)24-22-27(44-48(10,11)38(4,5)6)23-25-34-36(40)30-19-16-17-20-33(30)46-34/h16-17,19-20,22,24,27-29,31H,13,15,18,21,23,25-26H2,1-11H3/t27?,28-,29-,31-/m1/s1
InChIKeyCNHQDEYLGARTGP-TUQXGTPXSA-N
MW729.57 g/mol
LogP10.62
Rot. Bonds14

About CID 66876056

CID 66876056 (PubChem CID 66876056) has the molecular formula C39H57ClO5SSi2 and a molecular weight of 729.57 g/mol.

Molecular Properties

Compound NameCID 66876056
PubChem CID66876056
Molecular FormulaC39H57ClO5SSi2
Molecular Weight729.57 g/mol
Exact Mass728.32
IUPAC Name—
SMILESCOC(=O)CCCC#CC[C@H]1C(=O)C[C@@H](C(C)(C)O[Si]C(C)(C)C)[C@@H]1C=CC(CCc1sc2ccccc2c1Cl)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H57ClO5SSi2/c1-37(2,3)47-45-39(7,8)31-26-32(41)29(18-14-12-13-15-21-35(42)43-9)28(31)24-22-27(44-48(10,11)38(4,5)6)23-25-34-36(40)30-19-16-17-20-33(30)46-34/h16-17,19-20,22,24,27-29,31H,13,15,18,21,23,25-26H2,1-11H3/t27?,28-,29-,31-/m1/s1
InChIKeyCNHQDEYLGARTGP-TUQXGTPXSA-N
XLogP10.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.57
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 66876056?
The IUPAC name of CID 66876056 (CID 66876056) is not available.
What is the SMILES notation for CID 66876056?
The canonical SMILES for CID 66876056 is COC(=O)CCCC#CC[C@H]1C(=O)C[C@@H](C(C)(C)O[Si]C(C)(C)C)[C@@H]1C=CC(CCc1sc2ccccc2c1Cl)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of CID 66876056?
The InChIKey is CNHQDEYLGARTGP-TUQXGTPXSA-N. The full InChI is InChI=1S/C39H57ClO5SSi2/c1-37(2,3)47-45-39(7,8)31-26-32(41)29(18-14-12-13-15-21-35(42)43-9)28(31)24-22-27(44-48(10,11)38(4,5)6)23-25-34-36(40)30-19-16-17-20-33(30)46-34/h16-17,19-20,22,24,27-29,31H,13,15,18,21,23,25-26H2,1-11H3/t27?,28-,29-,31-/m1/s1.
What are the key properties of CID 66876056?
CID 66876056 has a molecular weight of 729.57 g/mol, XLogP of 10.62, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66876056 is sourced from PubChem (CID 66876056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).