(6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione

C36H56N2O6 — CID 6478714

IUPAC(6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)N(c2ccccc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1OC
InChIInChI=1S/C36H56N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-37-29(27-30(39)38(35(37)40)28-24-21-20-22-25-28)31-32(41-4)33-34(42-31)44-36(2,3)43-33/h12-13,20-22,24-25,29,31-34H,5-11,14-19,23,26-27H2,1-4H3/b13-12-/t29-,31?,32-,33?,34?/m0/s1
InChIKeyXLNFEQQFAXTTHJ-VKOHTHQQSA-N
MW612.85 g/mol
LogP8.14
Rot. Bonds19

About (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione

(6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione (PubChem CID 6478714) has the molecular formula C36H56N2O6 and a molecular weight of 612.85 g/mol. Its IUPAC name is (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione
PubChem CID6478714
Molecular FormulaC36H56N2O6
Molecular Weight612.85 g/mol
Exact Mass612.41
IUPAC Name(6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)N(c2ccccc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1OC
InChIInChI=1S/C36H56N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-37-29(27-30(39)38(35(37)40)28-24-21-20-22-25-28)31-32(41-4)33-34(42-31)44-36(2,3)43-33/h12-13,20-22,24-25,29,31-34H,5-11,14-19,23,26-27H2,1-4H3/b13-12-/t29-,31?,32-,33?,34?/m0/s1
InChIKeyXLNFEQQFAXTTHJ-VKOHTHQQSA-N
XLogP8.14
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.85
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

(6S)-1-butyl-3-(4-fluorophenyl)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508362
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508344
(6S)-3-(4-chlorophenyl)-1-cyclopropyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508360
(6S)-3-benzyl-1-heptyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508363
(6S)-3-(4-chlorophenyl)-1-dodecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508364
(6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-hexahydropyrimidine-2,4-dione
CID 508365
6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-butyl-3-(3-chlorophenyl)-2-sulfanylidene-1,3-diazinan-4-one
CID 76330075
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[hexadecyl(phenylcarbamoyl)amino]propanoate
CID 508347
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylphenyl)carbamoylamino]propanamide
CID 76308582
6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-chlorophenyl)-1,3-diazinane-2,4-dione
CID 76311991
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[(4-methylphenyl)carbamoyl]amino]propanamide
CID 76312272
6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-1-(3,5-dimethylhexyl)-1,3-diazinane-2,4-dione
CID 76312299

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione?
The IUPAC name of (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione (CID 6478714) is (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione?
The canonical SMILES for (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione is CCCCCCCC/C=C\CCCCCCCCN1C(=O)N(c2ccccc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1OC.
What is the InChIKey of (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione?
The InChIKey is XLNFEQQFAXTTHJ-VKOHTHQQSA-N. The full InChI is InChI=1S/C36H56N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-37-29(27-30(39)38(35(37)40)28-24-21-20-22-25-28)31-32(41-4)33-34(42-31)44-36(2,3)43-33/h12-13,20-22,24-25,29,31-34H,5-11,14-19,23,26-27H2,1-4H3/b13-12-/t29-,31?,32-,33?,34?/m0/s1.
What are the key properties of (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione?
(6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione has a molecular weight of 612.85 g/mol, XLogP of 8.14, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 6478714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).