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

C42H60N2O6 — CID 6478715

IUPAC(6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)N(Cc2ccccc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1Oc1ccccc1
InChIInChI=1S/C42H60N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-43-35(31-36(45)44(41(43)46)32-33-26-21-19-22-27-33)37-38(47-34-28-23-20-24-29-34)39-40(48-37)50-42(2,3)49-39/h11-12,19-24,26-29,35,37-40H,4-10,13-18,25,30-32H2,1-3H3/b12-11-/t35-,37?,38-,39?,40?/m0/s1
InChIKeyJQAVMQZMUWOLNL-CVFPLRSISA-N
MW688.95 g/mol
LogP9.57
Rot. Bonds21

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

(6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione (PubChem CID 6478715) has the molecular formula C42H60N2O6 and a molecular weight of 688.95 g/mol. Its IUPAC name is (6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name(6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione
PubChem CID6478715
Molecular FormulaC42H60N2O6
Molecular Weight688.95 g/mol
Exact Mass688.45
IUPAC Name(6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione
SMILESCCCCCCCC/C=C\CCCCCCCCN1C(=O)N(Cc2ccccc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1Oc1ccccc1
InChIInChI=1S/C42H60N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-43-35(31-36(45)44(41(43)46)32-33-26-21-19-22-27-33)37-38(47-34-28-23-20-24-29-34)39-40(48-37)50-42(2,3)49-39/h11-12,19-24,26-29,35,37-40H,4-10,13-18,25,30-32H2,1-3H3/b12-11-/t35-,37?,38-,39?,40?/m0/s1
InChIKeyJQAVMQZMUWOLNL-CVFPLRSISA-N
XLogP9.57
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 59.57
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)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

(6S)-1-butyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(4-fluorophenyl)hexahydropyrimidine-2,4-dione
CID 508371
(6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508368
(6S)-3-benzyl-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508370
(6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-hexahydropyrimidine-2,4-dione
CID 508372
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(cyclopropyl)amino]propanoate
CID 508353
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(dodecyl)amino]propanoate
CID 508358
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
CID 6478713
6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dibenzyl-1,3-diazinane-2,4-dione
CID 76308349
(6S)-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-[(2-hydroxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 76308548
(2S,3R)-N-[(1S)-1-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]-2-[benzylcarbamoyl-[2-(4-methoxyphenyl)ethyl]amino]-3-methylpentanamide
CID 76308583
(2S,3R)-N-[(1S)-1-[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]-2-[benzylcarbamoyl-[2-(4-methoxyphenyl)ethyl]amino]-3-methylpentanamide
CID 76308602
(6R)-6-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dibenzyl-1,3-diazinane-2,4-dione
CID 76308604

Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione?
The IUPAC name of (6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione (CID 6478715) is (6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for (6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for (6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione is CCCCCCCC/C=C\CCCCCCCCN1C(=O)N(Cc2ccccc2)C(=O)C[C@H]1C1OC2OC(C)(C)OC2[C@H]1Oc1ccccc1.
What is the InChIKey of (6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione?
The InChIKey is JQAVMQZMUWOLNL-CVFPLRSISA-N. The full InChI is InChI=1S/C42H60N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-30-43-35(31-36(45)44(41(43)46)32-33-26-21-19-22-27-33)37-38(47-34-28-23-20-24-29-34)39-40(48-37)50-42(2,3)49-39/h11-12,19-24,26-29,35,37-40H,4-10,13-18,25,30-32H2,1-3H3/b12-11-/t35-,37?,38-,39?,40?/m0/s1.
What are the key properties of (6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione?
(6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione has a molecular weight of 688.95 g/mol, XLogP of 9.57, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 6478715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).