4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol

C12H21O5P — CID 102181564

IUPAC4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol
SMILESCC1(C)C=C[C@H]2C[C@H](CCCCO)OP(=O)(O2)O1
InChIInChI=1S/C12H21O5P/c1-12(2)7-6-11-9-10(5-3-4-8-13)15-18(14,16-11)17-12/h6-7,10-11,13H,3-5,8-9H2,1-2H3/t10-,11-,18?/m0/s1
InChIKeyADXNSGHVSYGPRG-QMZNTLOPSA-N
MW276.27 g/mol
LogP2.80
Rot. Bonds4

About 4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol

4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol (PubChem CID 102181564) has the molecular formula C12H21O5P and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol
PubChem CID102181564
Molecular FormulaC12H21O5P
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Name4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol
SMILESCC1(C)C=C[C@H]2C[C@H](CCCCO)OP(=O)(O2)O1
InChIInChI=1S/C12H21O5P/c1-12(2)7-6-11-9-10(5-3-4-8-13)15-18(14,16-11)17-12/h6-7,10-11,13H,3-5,8-9H2,1-2H3/t10-,11-,18?/m0/s1
InChIKeyADXNSGHVSYGPRG-QMZNTLOPSA-N
XLogP2.80
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol?
The IUPAC name of 4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol (CID 102181564) is 4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol.
What is the SMILES notation for 4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol?
The canonical SMILES for 4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol is CC1(C)C=C[C@H]2C[C@H](CCCCO)OP(=O)(O2)O1.
What is the InChIKey of 4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol?
The InChIKey is ADXNSGHVSYGPRG-QMZNTLOPSA-N. The full InChI is InChI=1S/C12H21O5P/c1-12(2)7-6-11-9-10(5-3-4-8-13)15-18(14,16-11)17-12/h6-7,10-11,13H,3-5,8-9H2,1-2H3/t10-,11-,18?/m0/s1.
What are the key properties of 4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol?
4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol has a molecular weight of 276.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R,8S)-3,3-dimethyl-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]butan-1-ol is sourced from PubChem (CID 102181564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).