methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate

C20H36O4 — CID 163039850

IUPACmethyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate
SMILESC=C1CCCC(C)(C)[C@H]1CC[C@@](C)(O)CC[C@@H](O)[C@@H](C)C(=O)OC
InChIInChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15-17,21,23H,1,7-13H2,2-6H3/t15-,16+,17-,20-/m1/s1
InChIKeyOKRBMWPDGMFNRO-AXVVYFOYSA-N
MW340.50 g/mol
LogP3.85
Rot. Bonds8

About methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate

methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate (PubChem CID 163039850) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate.

Molecular Properties

Compound Namemethyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate
PubChem CID163039850
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namemethyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate
SMILESC=C1CCCC(C)(C)[C@H]1CC[C@@](C)(O)CC[C@@H](O)[C@@H](C)C(=O)OC
InChIInChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15-17,21,23H,1,7-13H2,2-6H3/t15-,16+,17-,20-/m1/s1
InChIKeyOKRBMWPDGMFNRO-AXVVYFOYSA-N
XLogP3.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate with MolForge

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Launch Full Analysis

Related Compounds

Nuapapuin B
CID 10783228
Sigmosceptrellin A
CID 23425801
Sigmosceptrellin C
CID 23425802
Sigmosceptrellin B
CID 44584775
Napapuin B
CID 71719105
Diacarnoxide B
CID 16104922
methyl (2R)-2-[(3S,6R)-6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-6-methyldioxan-3-yl]propanoate
CID 10664769
Diacarnoxide A
CID 16104921
methyl (2R)-2-[(3R,6S)-6-[6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylidenehexyl]-6-methyldioxan-3-yl]propanoate
CID 168293401
muqubilin B
CID 10550177
epinuapapuin B
CID 44585444
(2S)-2-[(3R,6S)-6-[(E)-6-(1-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-6-methyldioxan-3-yl]propanoic acid
CID 127030345

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate?
The IUPAC name of methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate (CID 163039850) is methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate.
What is the SMILES notation for methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate?
The canonical SMILES for methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate is C=C1CCCC(C)(C)[C@H]1CC[C@@](C)(O)CC[C@@H](O)[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate?
The InChIKey is OKRBMWPDGMFNRO-AXVVYFOYSA-N. The full InChI is InChI=1S/C20H36O4/c1-14-8-7-11-19(3,4)16(14)9-12-20(5,23)13-10-17(21)15(2)18(22)24-6/h15-17,21,23H,1,7-13H2,2-6H3/t15-,16+,17-,20-/m1/s1.
What are the key properties of methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate?
methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate has a molecular weight of 340.50 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,6R)-8-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,6-dihydroxy-2,6-dimethyloctanoate is sourced from PubChem (CID 163039850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).