(5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol

C31H54O7 — CID 10940487

IUPAC(5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol
SMILESC#CCCC/C=C/[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCC[C@@H](O)CCCC)OCOC)O2)O1
InChIInChI=1S/C31H54O7/c1-5-7-9-10-13-17-26(35-23-33-3)28-19-21-30(37-28)31-22-20-29(38-31)27(36-24-34-4)18-14-11-12-16-25(32)15-8-6-2/h1,13,17,25-32H,6-12,14-16,18-24H2,2-4H3/b17-13+/t25-,26+,27+,28+,29+,30+,31+/m0/s1
InChIKeyCNMBWTGDIFUFTI-DTMMXOMBSA-N
MW538.77 g/mol
LogP5.92
Rot. Bonds22

About (5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol

(5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol (PubChem CID 10940487) has the molecular formula C31H54O7 and a molecular weight of 538.77 g/mol. Its IUPAC name is (5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol.

Molecular Properties

Compound Name(5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol
PubChem CID10940487
Molecular FormulaC31H54O7
Molecular Weight538.77 g/mol
Exact Mass538.39
IUPAC Name(5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol
SMILESC#CCCC/C=C/[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCC[C@@H](O)CCCC)OCOC)O2)O1
InChIInChI=1S/C31H54O7/c1-5-7-9-10-13-17-26(35-23-33-3)28-19-21-30(37-28)31-22-20-29(38-31)27(36-24-34-4)18-14-11-12-16-25(32)15-8-6-2/h1,13,17,25-32H,6-12,14-16,18-24H2,2-4H3/b17-13+/t25-,26+,27+,28+,29+,30+,31+/m0/s1
InChIKeyCNMBWTGDIFUFTI-DTMMXOMBSA-N
XLogP5.92
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol?
The IUPAC name of (5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol (CID 10940487) is (5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol.
What is the SMILES notation for (5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol?
The canonical SMILES for (5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol is C#CCCC/C=C/[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCC[C@@H](O)CCCC)OCOC)O2)O1.
What is the InChIKey of (5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol?
The InChIKey is CNMBWTGDIFUFTI-DTMMXOMBSA-N. The full InChI is InChI=1S/C31H54O7/c1-5-7-9-10-13-17-26(35-23-33-3)28-19-21-30(37-28)31-22-20-29(38-31)27(36-24-34-4)18-14-11-12-16-25(32)15-8-6-2/h1,13,17,25-32H,6-12,14-16,18-24H2,2-4H3/b17-13+/t25-,26+,27+,28+,29+,30+,31+/m0/s1.
What are the key properties of (5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol?
(5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol has a molecular weight of 538.77 g/mol, XLogP of 5.92, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,11R)-11-(methoxymethoxy)-11-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-1-(methoxymethoxy)oct-2-en-7-ynyl]oxolan-2-yl]oxolan-2-yl]undecan-5-ol is sourced from PubChem (CID 10940487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).