2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol

C30H48O5 — CID 56614749

IUPAC2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol
SMILESCC=C(CO)C1=CC2C[C@@H](OC3CCCCO3)[C@H](C=CCCCCCCOC3CCCCO3)C2C1
InChIInChI=1S/C30H48O5/c1-2-23(22-31)24-19-25-21-28(35-30-15-9-12-18-34-30)26(27(25)20-24)13-7-5-3-4-6-10-16-32-29-14-8-11-17-33-29/h2,7,13,19,25-31H,3-6,8-12,14-18,20-22H2,1H3/t25?,26-,27?,28-,29?,30?/m1/s1
InChIKeyAOEPHAVFBMMEIE-ACENGPLCSA-N
MW488.71 g/mol
LogP6.47
Rot. Bonds13

About 2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol

2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol (PubChem CID 56614749) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is 2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol
PubChem CID56614749
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol
SMILESCC=C(CO)C1=CC2C[C@@H](OC3CCCCO3)[C@H](C=CCCCCCCOC3CCCCO3)C2C1
InChIInChI=1S/C30H48O5/c1-2-23(22-31)24-19-25-21-28(35-30-15-9-12-18-34-30)26(27(25)20-24)13-7-5-3-4-6-10-16-32-29-14-8-11-17-33-29/h2,7,13,19,25-31H,3-6,8-12,14-18,20-22H2,1H3/t25?,26-,27?,28-,29?,30?/m1/s1
InChIKeyAOEPHAVFBMMEIE-ACENGPLCSA-N
XLogP6.47
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 56.47
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol?
The IUPAC name of 2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol (CID 56614749) is 2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol.
What is the SMILES notation for 2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol?
The canonical SMILES for 2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol is CC=C(CO)C1=CC2C[C@@H](OC3CCCCO3)[C@H](C=CCCCCCCOC3CCCCO3)C2C1.
What is the InChIKey of 2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol?
The InChIKey is AOEPHAVFBMMEIE-ACENGPLCSA-N. The full InChI is InChI=1S/C30H48O5/c1-2-23(22-31)24-19-25-21-28(35-30-15-9-12-18-34-30)26(27(25)20-24)13-7-5-3-4-6-10-16-32-29-14-8-11-17-33-29/h2,7,13,19,25-31H,3-6,8-12,14-18,20-22H2,1H3/t25?,26-,27?,28-,29?,30?/m1/s1.
What are the key properties of 2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol?
2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol has a molecular weight of 488.71 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6R)-5-(oxan-2-yloxy)-6-[8-(oxan-2-yloxy)oct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]but-2-en-1-ol is sourced from PubChem (CID 56614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).