(3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol

C42H82O4 — CID 67204993

IUPAC(3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol
SMILESCCCCCCCCCCCCCCCCCCO[C@@]1(CCCCCCCCCCCCCCCCCC)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(38-45-40-39(43)37-44-41(40)42)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-41,43H,3-38H2,1-2H3/t39-,40-,41+,42+/m1/s1
InChIKeySVCWUXIWCHNMJS-GLGKVNTQSA-N
MW651.11 g/mol
LogP12.81
Rot. Bonds35

About (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol

(3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol (PubChem CID 67204993) has the molecular formula C42H82O4 and a molecular weight of 651.11 g/mol. Its IUPAC name is (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol
PubChem CID67204993
Molecular FormulaC42H82O4
Molecular Weight651.11 g/mol
Exact Mass650.62
IUPAC Name(3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol
SMILESCCCCCCCCCCCCCCCCCCO[C@@]1(CCCCCCCCCCCCCCCCCC)CO[C@@H]2[C@H](O)CO[C@@H]21
InChIInChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(38-45-40-39(43)37-44-41(40)42)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-41,43H,3-38H2,1-2H3/t39-,40-,41+,42+/m1/s1
InChIKeySVCWUXIWCHNMJS-GLGKVNTQSA-N
XLogP12.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.11
LogP ≤ 512.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[(3R,3aR,6S,6aS)-3,6-dihydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-6-yl]hexan-1-one
CID 22822558
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
(3S,6R)-6-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 102301263
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
(3R,3aR,6R,6aS)-6-(dipropylamino)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
CID 146356592
(2R,3S,4R,5S)-2-dodecoxy-2-(hydroxymethyl)oxane-3,4,5-triol
CID 101009512
(2S,3R,4S,5R)-2-dodecoxy-2-ethoxyoxane-3,4,5-triol
CID 174853596
(2S,3R)-2-(2-undecyl-1,3-dioxolan-4-yl)oxolane-3,4-diol
CID 140821232
(3R,3aR,5R,6aR)-5-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 132527848
(3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 78426170
4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide
CID 172845612
2-methyloxirane;1-octadecoxyoctadecane
CID 88807513

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol (CID 67204993) is (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol is CCCCCCCCCCCCCCCCCCO[C@@]1(CCCCCCCCCCCCCCCCCC)CO[C@@H]2[C@H](O)CO[C@@H]21.
What is the InChIKey of (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol?
The InChIKey is SVCWUXIWCHNMJS-GLGKVNTQSA-N. The full InChI is InChI=1S/C42H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(38-45-40-39(43)37-44-41(40)42)46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-41,43H,3-38H2,1-2H3/t39-,40-,41+,42+/m1/s1.
What are the key properties of (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol?
(3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol has a molecular weight of 651.11 g/mol, XLogP of 12.81, 35 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aS)-6-octadecoxy-6-octadecyl-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-ol is sourced from PubChem (CID 67204993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).