[(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate

C18H22O4 — CID 58231566

IUPAC[(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)O[C@@H]2[C@H](C)C=C[C@@]21OCc1ccccc1
InChIInChI=1S/C18H22O4/c1-12-9-10-18(20-11-15-7-5-4-6-8-15)16(12)21-13(2)17(18)22-14(3)19/h4-10,12-13,16-17H,11H2,1-3H3/t12-,13+,16-,17+,18-/m1/s1
InChIKeyZWKSWPJCFZPTOL-FRULXJFHSA-N
MW302.37 g/mol
LogP2.87
Rot. Bonds4

About [(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate

[(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate (PubChem CID 58231566) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate
PubChem CID58231566
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)O[C@@H]2[C@H](C)C=C[C@@]21OCc1ccccc1
InChIInChI=1S/C18H22O4/c1-12-9-10-18(20-11-15-7-5-4-6-8-15)16(12)21-13(2)17(18)22-14(3)19/h4-10,12-13,16-17H,11H2,1-3H3/t12-,13+,16-,17+,18-/m1/s1
InChIKeyZWKSWPJCFZPTOL-FRULXJFHSA-N
XLogP2.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R,6S)-2-hydroxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl] acetate
CID 14505002
[(2R,4S,5S)-2-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 70841959
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-phenylmethoxyoxan-3-yl] acetate
CID 2747755
[(2S,3S,4R,5R,6S)-6-chloro-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 15663134
[(3R,5R,6R)-6-methyl-3,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 11132398
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate
CID 59913097
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(2S,3R,4R,5S,6S)-2-acetyloxy-5-hydroxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 91335694
(2,6-dimethyl-3-phenylmethoxyoxan-4-yl) acetate;methane
CID 158693531
[(1R,4R,5S,6S)-4,5,6-tris(phenylmethoxy)cyclohex-2-en-1-yl] acetate
CID 11396973
[(2R,3S,4R,5R,6R)-2,6-diacetyloxy-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 11754556
[(2S,3R,4S,6R)-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 101175724

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate?
The IUPAC name of [(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate (CID 58231566) is [(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate?
The canonical SMILES for [(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate is CC(=O)O[C@H]1[C@H](C)O[C@@H]2[C@H](C)C=C[C@@]21OCc1ccccc1.
What is the InChIKey of [(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate?
The InChIKey is ZWKSWPJCFZPTOL-FRULXJFHSA-N. The full InChI is InChI=1S/C18H22O4/c1-12-9-10-18(20-11-15-7-5-4-6-8-15)16(12)21-13(2)17(18)22-14(3)19/h4-10,12-13,16-17H,11H2,1-3H3/t12-,13+,16-,17+,18-/m1/s1.
What are the key properties of [(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate?
[(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate has a molecular weight of 302.37 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aR,6R,6aR)-2,6-dimethyl-3a-phenylmethoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-3-yl] acetate is sourced from PubChem (CID 58231566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).