[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate

C24H36O5 — CID 59350717

IUPAC[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate
SMILES[2H]O[C@@H]1CC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C)C([2H])([2H])C3OC(=O)[C@@]([2H])(C)C([2H])([2H])C([2H])([2H])[2H])C([2H])=C([2H])[C@]2([2H])C)OC(=O)C1([2H])[2H]
InChIInChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21?,23-/m0/s1/i1D3,5D2,6D,7D,10D,11D2,13D2,14D,15D,16D,25D
InChIKeyPCZOHLXUXFIOCF-PKENMDIISA-N
MW420.64 g/mol
LogP4.20
Rot. Bonds8

About [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate

[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate (PubChem CID 59350717) has the molecular formula C24H36O5 and a molecular weight of 420.64 g/mol. Its IUPAC name is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate.

Molecular Properties

Compound Name[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate
PubChem CID59350717
Molecular FormulaC24H36O5
Molecular Weight420.64 g/mol
Exact Mass420.36
IUPAC Name[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate
SMILES[2H]O[C@@H]1CC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C)C([2H])([2H])C3OC(=O)[C@@]([2H])(C)C([2H])([2H])C([2H])([2H])[2H])C([2H])=C([2H])[C@]2([2H])C)OC(=O)C1([2H])[2H]
InChIInChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21?,23-/m0/s1/i1D3,5D2,6D,7D,10D,11D2,13D2,14D,15D,16D,25D
InChIKeyPCZOHLXUXFIOCF-PKENMDIISA-N
XLogP4.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate?
The IUPAC name of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate (CID 59350717) is [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate.
What is the SMILES notation for [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate?
The canonical SMILES for [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate is [2H]O[C@@H]1CC(CC[C@@H]2[C@@H]3C(=C([2H])[C@]([2H])(C)C([2H])([2H])C3OC(=O)[C@@]([2H])(C)C([2H])([2H])C([2H])([2H])[2H])C([2H])=C([2H])[C@]2([2H])C)OC(=O)C1([2H])[2H].
What is the InChIKey of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate?
The InChIKey is PCZOHLXUXFIOCF-PKENMDIISA-N. The full InChI is InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21?,23-/m0/s1/i1D3,5D2,6D,7D,10D,11D2,13D2,14D,15D,16D,25D.
What are the key properties of [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate?
[(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate has a molecular weight of 420.64 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S,8S,8aR)-2,2,3,4,5,6,7-heptadeuterio-8-[2-[(4R)-5,5-dideuterio-4-deuteriooxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-8,8a-dihydro-1H-naphthalen-1-yl] (2S)-2,3,3,4,4,4-hexadeuterio-2-methylbutanoate is sourced from PubChem (CID 59350717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).