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

C17H31O5P — CID 138976735

IUPAC(6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol
SMILESCCCCC[C@@H](O)CCCCC[C@H]1C[C@@H]2C=CCO[P@](=O)(O1)O2
InChIInChI=1S/C17H31O5P/c1-2-3-5-9-15(18)10-6-4-7-11-16-14-17-12-8-13-20-23(19,21-16)22-17/h8,12,15-18H,2-7,9-11,13-14H2,1H3/t15-,16+,17+,23-/m1/s1
InChIKeyQXOQSFHBGYDHLI-XPGVTRPJSA-N
MW346.40 g/mol
LogP4.75
Rot. Bonds10

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

(6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol (PubChem CID 138976735) has the molecular formula C17H31O5P and a molecular weight of 346.40 g/mol. Its IUPAC name is (6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol.

Molecular Properties

Compound Name(6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol
PubChem CID138976735
Molecular FormulaC17H31O5P
Molecular Weight346.40 g/mol
Exact Mass346.19
IUPAC Name(6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol
SMILESCCCCC[C@@H](O)CCCCC[C@H]1C[C@@H]2C=CCO[P@](=O)(O1)O2
InChIInChI=1S/C17H31O5P/c1-2-3-5-9-15(18)10-6-4-7-11-16-14-17-12-8-13-20-23(19,21-16)22-17/h8,12,15-18H,2-7,9-11,13-14H2,1H3/t15-,16+,17+,23-/m1/s1
InChIKeyQXOQSFHBGYDHLI-XPGVTRPJSA-N
XLogP4.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.75
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 (6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol?
The IUPAC name of (6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol (CID 138976735) is (6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol.
What is the SMILES notation for (6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol?
The canonical SMILES for (6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol is CCCCC[C@@H](O)CCCCC[C@H]1C[C@@H]2C=CCO[P@](=O)(O1)O2.
What is the InChIKey of (6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol?
The InChIKey is QXOQSFHBGYDHLI-XPGVTRPJSA-N. The full InChI is InChI=1S/C17H31O5P/c1-2-3-5-9-15(18)10-6-4-7-11-16-14-17-12-8-13-20-23(19,21-16)22-17/h8,12,15-18H,2-7,9-11,13-14H2,1H3/t15-,16+,17+,23-/m1/s1.
What are the key properties of (6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol?
(6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol has a molecular weight of 346.40 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(1R,6R,8S)-1-oxo-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-en-8-yl]undecan-6-ol is sourced from PubChem (CID 138976735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).