methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C23H36O5 — CID 15460344

IUPACmethyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=C[C@H](C)C[C@@H]3O)C=C[C@@H]2C)OC(C)(C)O1
InChIInChI=1S/C23H36O5/c1-14-10-16-7-6-15(2)19(22(16)20(24)11-14)9-8-17-12-18(13-21(25)26-5)28-23(3,4)27-17/h6-7,10,14-15,17-20,22,24H,8-9,11-13H2,1-5H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
InChIKeyZXWWKCQTIKCBDH-INTXDZFKSA-N
MW392.54 g/mol
LogP4.01
Rot. Bonds5

About methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 15460344) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID15460344
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCOC(=O)C[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=C[C@H](C)C[C@@H]3O)C=C[C@@H]2C)OC(C)(C)O1
InChIInChI=1S/C23H36O5/c1-14-10-16-7-6-15(2)19(22(16)20(24)11-14)9-8-17-12-18(13-21(25)26-5)28-23(3,4)27-17/h6-7,10,14-15,17-20,22,24H,8-9,11-13H2,1-5H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
InChIKeyZXWWKCQTIKCBDH-INTXDZFKSA-N
XLogP4.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 15460344) is methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is COC(=O)C[C@H]1C[C@@H](CC[C@@H]2[C@@H]3C(=C[C@H](C)C[C@@H]3O)C=C[C@@H]2C)OC(C)(C)O1.
What is the InChIKey of methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is ZXWWKCQTIKCBDH-INTXDZFKSA-N. The full InChI is InChI=1S/C23H36O5/c1-14-10-16-7-6-15(2)19(22(16)20(24)11-14)9-8-17-12-18(13-21(25)26-5)28-23(3,4)27-17/h6-7,10,14-15,17-20,22,24H,8-9,11-13H2,1-5H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1.
What are the key properties of methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 392.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R,6R)-6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 15460344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).