CID 54567546

C28H35O3Si — CID 54567546

IUPAC—
SMILESCC(C)(C)C(C)(O[Si])[C@](C)(O)[C@H](COCc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C28H35O3Si/c1-26(2,3)28(5,31-32)27(4,29)24(20-30-19-21-12-7-6-8-13-21)18-23-16-11-15-22-14-9-10-17-25(22)23/h6-17,24,29H,18-20H2,1-5H3/t24-,27+,28?/m0/s1
InChIKeyCIDCBWANMFZJHX-LSSUXWNUSA-N
MW447.67 g/mol
LogP5.87
Rot. Bonds9

About CID 54567546

CID 54567546 (PubChem CID 54567546) has the molecular formula C28H35O3Si and a molecular weight of 447.67 g/mol.

Molecular Properties

Compound NameCID 54567546
PubChem CID54567546
Molecular FormulaC28H35O3Si
Molecular Weight447.67 g/mol
Exact Mass447.24
IUPAC Name—
SMILESCC(C)(C)C(C)(O[Si])[C@](C)(O)[C@H](COCc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C28H35O3Si/c1-26(2,3)28(5,31-32)27(4,29)24(20-30-19-21-12-7-6-8-13-21)18-23-16-11-15-22-14-9-10-17-25(22)23/h6-17,24,29H,18-20H2,1-5H3/t24-,27+,28?/m0/s1
InChIKeyCIDCBWANMFZJHX-LSSUXWNUSA-N
XLogP5.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.67
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2-phenylmethoxyethane-1,1-diol
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5,5-dimethyl-1-naphthalen-1-ylhexan-2-ol
CID 105091563
(3R,4S)-1-naphthalen-1-yl-4-phenylmethoxypentan-3-ol
CID 57321321
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CID 24773275

Frequently Asked Questions

What is the IUPAC name of CID 54567546?
The IUPAC name of CID 54567546 (CID 54567546) is not available.
What is the SMILES notation for CID 54567546?
The canonical SMILES for CID 54567546 is CC(C)(C)C(C)(O[Si])[C@](C)(O)[C@H](COCc1ccccc1)Cc1cccc2ccccc12.
What is the InChIKey of CID 54567546?
The InChIKey is CIDCBWANMFZJHX-LSSUXWNUSA-N. The full InChI is InChI=1S/C28H35O3Si/c1-26(2,3)28(5,31-32)27(4,29)24(20-30-19-21-12-7-6-8-13-21)18-23-16-11-15-22-14-9-10-17-25(22)23/h6-17,24,29H,18-20H2,1-5H3/t24-,27+,28?/m0/s1.
What are the key properties of CID 54567546?
CID 54567546 has a molecular weight of 447.67 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54567546 is sourced from PubChem (CID 54567546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).