(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

C17H22O4 — CID 11254785

IUPAC(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@H]1C(=O)OC[C@@H]2[C@@H](COCc3ccccc3)[C@@H](O)C[C@@H]21
InChIInChI=1S/C17H22O4/c1-11-13-7-16(18)15(14(13)10-21-17(11)19)9-20-8-12-5-3-2-4-6-12/h2-6,11,13-16,18H,7-10H2,1H3/t11-,13-,14+,15-,16+/m1/s1
InChIKeyADBBXPCDRMMHDC-JZYAIQKZSA-N
MW290.36 g/mol
LogP2.01
Rot. Bonds4

About (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 11254785) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID11254785
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@H]1C(=O)OC[C@@H]2[C@@H](COCc3ccccc3)[C@@H](O)C[C@@H]21
InChIInChI=1S/C17H22O4/c1-11-13-7-16(18)15(14(13)10-21-17(11)19)9-20-8-12-5-3-2-4-6-12/h2-6,11,13-16,18H,7-10H2,1H3/t11-,13-,14+,15-,16+/m1/s1
InChIKeyADBBXPCDRMMHDC-JZYAIQKZSA-N
XLogP2.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one with MolForge

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Related Compounds

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(6S)-3-methyl-6-(phenylmethoxymethyl)-1,4-dioxane-2,5-dione
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CID 11198614
(5R,6S,7aS)-6-hydroxy-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 11254785) is (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is C[C@H]1C(=O)OC[C@@H]2[C@@H](COCc3ccccc3)[C@@H](O)C[C@@H]21.
What is the InChIKey of (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is ADBBXPCDRMMHDC-JZYAIQKZSA-N. The full InChI is InChI=1S/C17H22O4/c1-11-13-7-16(18)15(14(13)10-21-17(11)19)9-20-8-12-5-3-2-4-6-12/h2-6,11,13-16,18H,7-10H2,1H3/t11-,13-,14+,15-,16+/m1/s1.
What are the key properties of (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 290.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6S,7S,7aS)-6-hydroxy-4-methyl-7-(phenylmethoxymethyl)-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 11254785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).