methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate

C19H26O4 — CID 135025497

IUPACmethyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate
SMILESC=C1CC(OCc2ccccc2)[C@H](O)C(C)(C)[C@@H]1CC(=O)OC
InChIInChI=1S/C19H26O4/c1-13-10-16(23-12-14-8-6-5-7-9-14)18(21)19(2,3)15(13)11-17(20)22-4/h5-9,15-16,18,21H,1,10-12H2,2-4H3/t15-,16?,18+/m1/s1
InChIKeyRSVOOJBAINFIPW-AGPBCMBSSA-N
MW318.41 g/mol
LogP3.10
Rot. Bonds5

About methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate

methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate (PubChem CID 135025497) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate
PubChem CID135025497
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate
SMILESC=C1CC(OCc2ccccc2)[C@H](O)C(C)(C)[C@@H]1CC(=O)OC
InChIInChI=1S/C19H26O4/c1-13-10-16(23-12-14-8-6-5-7-9-14)18(21)19(2,3)15(13)11-17(20)22-4/h5-9,15-16,18,21H,1,10-12H2,2-4H3/t15-,16?,18+/m1/s1
InChIKeyRSVOOJBAINFIPW-AGPBCMBSSA-N
XLogP3.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate with MolForge

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Related Compounds

trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
benzyl 2-[(1R,3S)-3-hydroxy-2,2-dimethylcyclopropyl]acetate
CID 11172363
methyl 2-[(2S,3R,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)thian-2-yl]acetate
CID 102214934
methyl 2-[3-(phenylmethoxymethyl)cyclobutyl]acetate
CID 59252300
methyl 2-[(2S,3S,4S,5S)-5-hydroxy-3,4-bis(phenylmethoxy)piperidin-2-yl]acetate
CID 101377642
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
methyl 2-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 126561419
methyl 2-[(2R,6R)-4-methylidene-6-(2-phenylethyl)oxan-2-yl]acetate
CID 102186278
cis-(1S,2R)-2-hydroxy-4,4-dimethyl-N-phenylmethoxycyclopentane-1-carboxamide
CID 101199184
(5S,6R)-6-methyl-5-phenylmethoxypiperidin-2-one
CID 44550895
benzyl 3-methylidenecyclobutane-1-carboxylate;ethane
CID 142367650

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate?
The IUPAC name of methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate (CID 135025497) is methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate.
What is the SMILES notation for methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate?
The canonical SMILES for methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate is C=C1CC(OCc2ccccc2)[C@H](O)C(C)(C)[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate?
The InChIKey is RSVOOJBAINFIPW-AGPBCMBSSA-N. The full InChI is InChI=1S/C19H26O4/c1-13-10-16(23-12-14-8-6-5-7-9-14)18(21)19(2,3)15(13)11-17(20)22-4/h5-9,15-16,18,21H,1,10-12H2,2-4H3/t15-,16?,18+/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate?
methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate has a molecular weight of 318.41 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-3-hydroxy-2,2-dimethyl-6-methylidene-4-phenylmethoxycyclohexyl]acetate is sourced from PubChem (CID 135025497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).