methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate

C26H42O4 — CID 141480593

IUPACmethyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate
SMILESCCC(C)(C)CO[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C/C=C\C(=O)OC)C21
InChIInChI=1S/C26H42O4/c1-7-26(4,5)17-30-23-16-18(2)15-20-12-11-19(3)22(25(20)23)14-13-21(27)9-8-10-24(28)29-6/h8,10-12,15,18-19,21-23,25,27H,7,9,13-14,16-17H2,1-6H3/b10-8-/t18-,19-,21-,22-,23-,25?/m0/s1
InChIKeyMSOYXFDPAPXZAV-AOKADBJMSA-N
MW418.62 g/mol
LogP5.47
Rot. Bonds10

About methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate

methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate (PubChem CID 141480593) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate
PubChem CID141480593
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namemethyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate
SMILESCCC(C)(C)CO[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C/C=C\C(=O)OC)C21
InChIInChI=1S/C26H42O4/c1-7-26(4,5)17-30-23-16-18(2)15-20-12-11-19(3)22(25(20)23)14-13-21(27)9-8-10-24(28)29-6/h8,10-12,15,18-19,21-23,25,27H,7,9,13-14,16-17H2,1-6H3/b10-8-/t18-,19-,21-,22-,23-,25?/m0/s1
InChIKeyMSOYXFDPAPXZAV-AOKADBJMSA-N
XLogP5.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate?
The IUPAC name of methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate (CID 141480593) is methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate.
What is the SMILES notation for methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate?
The canonical SMILES for methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate is CCC(C)(C)CO[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C/C=C\C(=O)OC)C21.
What is the InChIKey of methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate?
The InChIKey is MSOYXFDPAPXZAV-AOKADBJMSA-N. The full InChI is InChI=1S/C26H42O4/c1-7-26(4,5)17-30-23-16-18(2)15-20-12-11-19(3)22(25(20)23)14-13-21(27)9-8-10-24(28)29-6/h8,10-12,15,18-19,21-23,25,27H,7,9,13-14,16-17H2,1-6H3/b10-8-/t18-,19-,21-,22-,23-,25?/m0/s1.
What are the key properties of methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate?
methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate has a molecular weight of 418.62 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5R)-7-[(1S,2S,6R,8S)-8-(2,2-dimethylbutoxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxyhept-2-enoate is sourced from PubChem (CID 141480593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).