(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane

C44H76O2 — CID 58069751

IUPAC(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2[C@@H]3CCC[C@@H]3[C@@H]2O1
InChIInChI=1S/C44H76O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44(45-42-40-36-35-37-41(40)43(42)46-44)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-43H,3-10,15-16,21-39H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t40-,41+,42-,43+
InChIKeyDLQHKNJJXDTVDX-XAIIPYSOSA-N
MW637.09 g/mol
LogP14.30
Rot. Bonds30

About (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane

(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane (PubChem CID 58069751) has the molecular formula C44H76O2 and a molecular weight of 637.09 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane
PubChem CID58069751
Molecular FormulaC44H76O2
Molecular Weight637.09 g/mol
Exact Mass636.58
IUPAC Name(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2[C@@H]3CCC[C@@H]3[C@@H]2O1
InChIInChI=1S/C44H76O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44(45-42-40-36-35-37-41(40)43(42)46-44)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-43H,3-10,15-16,21-39H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t40-,41+,42-,43+
InChIKeyDLQHKNJJXDTVDX-XAIIPYSOSA-N
XLogP14.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 514.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane with MolForge

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Related Compounds

2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
CID 143992121
(1R,2R,6S,7S,8R)-N,N-dimethyl-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.2.1.02,6]decan-8-amine
CID 71467216
2-[(9Z,12Z)-icosa-9,12-dienyl]-5-methyl-2-[(5Z,8Z,11Z)-octadeca-5,8,11-trienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069669
(3aS,5S,6R,7aS)-5,6-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 58069535
(3aS,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069863
6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]azepine
CID 75152464
(3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 129287499
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174
(3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 123980382
N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 123718462
(1S)-1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-N,N-dimethylethanamine
CID 134314293
N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 75152529

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane?
The IUPAC name of (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane (CID 58069751) is (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane.
What is the SMILES notation for (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane?
The canonical SMILES for (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2[C@@H]3CCC[C@@H]3[C@@H]2O1.
What is the InChIKey of (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane?
The InChIKey is DLQHKNJJXDTVDX-XAIIPYSOSA-N. The full InChI is InChI=1S/C44H76O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-44(45-42-40-36-35-37-41(40)43(42)46-44)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40-43H,3-10,15-16,21-39H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t40-,41+,42-,43+.
What are the key properties of (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane?
(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane has a molecular weight of 637.09 g/mol, XLogP of 14.30, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane is sourced from PubChem (CID 58069751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).