(4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C43H76O3 — CID 143992113

IUPAC(4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESC=C[C@@H]1OC[C@H]2OC(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCCCCC/C=C\CCCCC)OC12
InChIInChI=1S/C43H76O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45-41-39-44-40(6-3)42(41)46-43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,13-16,19,21,40-42H,3-5,7-12,17-18,20,22-39H2,1-2H3/b15-13-,16-14-,21-19-/t40-,41+,42?,43?/m0/s1
InChIKeyRSRRXZLXHXXQIO-BTVGEUTPSA-N
MW641.08 g/mol
LogP13.68
Rot. Bonds32

About (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 143992113) has the molecular formula C43H76O3 and a molecular weight of 641.08 g/mol. Its IUPAC name is (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID143992113
Molecular FormulaC43H76O3
Molecular Weight641.08 g/mol
Exact Mass640.58
IUPAC Name(4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESC=C[C@@H]1OC[C@H]2OC(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCCCCC/C=C\CCCCC)OC12
InChIInChI=1S/C43H76O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45-41-39-44-40(6-3)42(41)46-43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,13-16,19,21,40-42H,3-5,7-12,17-18,20,22-39H2,1-2H3/b15-13-,16-14-,21-19-/t40-,41+,42?,43?/m0/s1
InChIKeyRSRRXZLXHXXQIO-BTVGEUTPSA-N
XLogP13.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 143992113) is (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is C=C[C@@H]1OC[C@H]2OC(CCCCCCCC/C=C\C/C=C\CCCCC)(CCCCCCCCCCC/C=C\CCCCC)OC12.
What is the InChIKey of (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is RSRRXZLXHXXQIO-BTVGEUTPSA-N. The full InChI is InChI=1S/C43H76O3/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(45-41-39-44-40(6-3)42(41)46-43)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,13-16,19,21,40-42H,3-5,7-12,17-18,20,22-39H2,1-2H3/b15-13-,16-14-,21-19-/t40-,41+,42?,43?/m0/s1.
What are the key properties of (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 641.08 g/mol, XLogP of 13.68, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6aR)-4-ethenyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-[(Z)-octadec-12-enyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 143992113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).