1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone

C19H26O2 — CID 134907450

IUPAC1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]2CC(C)(C)C[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C19H26O2/c1-13(20)16-9-15-10-19(2,3)11-17(15)18(16)21-12-14-7-5-4-6-8-14/h4-8,15-18H,9-12H2,1-3H3/t15-,16-,17+,18+/m1/s1
InChIKeyJBEZFMDWPBXUNC-BDXSIMOUSA-N
MW286.42 g/mol
LogP4.23
Rot. Bonds4

About 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone

1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone (PubChem CID 134907450) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone
PubChem CID134907450
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone
SMILESCC(=O)[C@H]1C[C@@H]2CC(C)(C)C[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C19H26O2/c1-13(20)16-9-15-10-19(2,3)11-17(15)18(16)21-12-14-7-5-4-6-8-14/h4-8,15-18H,9-12H2,1-3H3/t15-,16-,17+,18+/m1/s1
InChIKeyJBEZFMDWPBXUNC-BDXSIMOUSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone with MolForge

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Related Compounds

[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
(2R,3R,5R,6S)-1-methyl-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-ol
CID 102432631
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
cis-(1S,2R)-2-hydroxy-4,4-dimethyl-N-phenylmethoxycyclopentane-1-carboxamide
CID 101199184
cis-(1R,4S)-1,2,2-trimethyl-4-phenylmethoxycyclopentane-1-carboxylic acid
CID 10706618
1-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethanone
CID 68987679

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone?
The IUPAC name of 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone (CID 134907450) is 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone.
What is the SMILES notation for 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone?
The canonical SMILES for 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone is CC(=O)[C@H]1C[C@@H]2CC(C)(C)C[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone?
The InChIKey is JBEZFMDWPBXUNC-BDXSIMOUSA-N. The full InChI is InChI=1S/C19H26O2/c1-13(20)16-9-15-10-19(2,3)11-17(15)18(16)21-12-14-7-5-4-6-8-14/h4-8,15-18H,9-12H2,1-3H3/t15-,16-,17+,18+/m1/s1.
What are the key properties of 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone?
1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone has a molecular weight of 286.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3aR,6aS)-5,5-dimethyl-1-phenylmethoxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]ethanone is sourced from PubChem (CID 134907450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).