(E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol

C31H54O7 — CID 10929576

IUPAC(E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol
SMILESC#C[C@@H](O)CC/C=C/[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC)OCOC)O2)O1
InChIInChI=1S/C31H54O7/c1-5-7-8-9-10-11-12-13-17-26(35-23-33-3)28-19-21-30(37-28)31-22-20-29(38-31)27(36-24-34-4)18-15-14-16-25(32)6-2/h2,15,18,25-32H,5,7-14,16-17,19-24H2,1,3-4H3/b18-15+/t25-,26-,27-,28-,29-,30-,31-/m1/s1
InChIKeyUDPWGEDQNUGHIK-BXAYCAQVSA-N
MW538.77 g/mol
LogP5.92
Rot. Bonds22

About (E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol

(E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol (PubChem CID 10929576) has the molecular formula C31H54O7 and a molecular weight of 538.77 g/mol. Its IUPAC name is (E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol.

Molecular Properties

Compound Name(E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol
PubChem CID10929576
Molecular FormulaC31H54O7
Molecular Weight538.77 g/mol
Exact Mass538.39
IUPAC Name(E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol
SMILESC#C[C@@H](O)CC/C=C/[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC)OCOC)O2)O1
InChIInChI=1S/C31H54O7/c1-5-7-8-9-10-11-12-13-17-26(35-23-33-3)28-19-21-30(37-28)31-22-20-29(38-31)27(36-24-34-4)18-15-14-16-25(32)6-2/h2,15,18,25-32H,5,7-14,16-17,19-24H2,1,3-4H3/b18-15+/t25-,26-,27-,28-,29-,30-,31-/m1/s1
InChIKeyUDPWGEDQNUGHIK-BXAYCAQVSA-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 (E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol?
The IUPAC name of (E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol (CID 10929576) is (E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol.
What is the SMILES notation for (E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol?
The canonical SMILES for (E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol is C#C[C@@H](O)CC/C=C/[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](CCCCCCCCCC)OCOC)O2)O1.
What is the InChIKey of (E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol?
The InChIKey is UDPWGEDQNUGHIK-BXAYCAQVSA-N. The full InChI is InChI=1S/C31H54O7/c1-5-7-8-9-10-11-12-13-17-26(35-23-33-3)28-19-21-30(37-28)31-22-20-29(38-31)27(36-24-34-4)18-15-14-16-25(32)6-2/h2,15,18,25-32H,5,7-14,16-17,19-24H2,1,3-4H3/b18-15+/t25-,26-,27-,28-,29-,30-,31-/m1/s1.
What are the key properties of (E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol?
(E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-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 (E,3S,8R)-8-(methoxymethoxy)-8-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)undecyl]oxolan-2-yl]oxolan-2-yl]oct-6-en-1-yn-3-ol is sourced from PubChem (CID 10929576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).