Cinnamosmolide

C17H24O5 — CID 12303262

IUPAC[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2C(=O)OC[C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O
InChIInChI=1S/C17H24O5/c1-10(18)22-12-8-11-14(19)21-9-17(11,20)16(4)7-5-6-15(2,3)13(12)16/h8,12-13,20H,5-7,9H2,1-4H3/t12-,13+,16+,17-/m1/s1
InChIKeyPSJFPRLDKNCZGQ-OSRSDYAFSA-N
MW308.40 g/mol
LogP2.20
Rot. Bonds2

About Cinnamosmolide

Cinnamosmolide (PubChem CID 12303262) has the molecular formula C17H24O5 and a molecular weight of 308.40 g/mol. Its IUPAC name is [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate.

Molecular Properties

Compound NameCinnamosmolide
PubChem CID12303262
Molecular FormulaC17H24O5
Molecular Weight308.40 g/mol
Exact Mass308.16
IUPAC Name[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2C(=O)OC[C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O
InChIInChI=1S/C17H24O5/c1-10(18)22-12-8-11-14(19)21-9-17(11,20)16(4)7-5-6-15(2,3)13(12)16/h8,12-13,20H,5-7,9H2,1-4H3/t12-,13+,16+,17-/m1/s1
InChIKeyPSJFPRLDKNCZGQ-OSRSDYAFSA-N
XLogP2.20
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity563

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Res-1149-2
CID 10407821
(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) (2E,4E)-6-oxohexa-2,4-dienoate
CID 44715211
(2E,4E)-2,4-Hexadienoic acid (1-oxo-6,6,9abeta-trimethyl-9balpha-hydroxy-1,3,5,5aalpha,6,7,8,9,9a,9b-decahydronaphtho[1,2-c]furan)-5beta-yl ester
CID 10570512
9,Ll-dihydroxy-6-oxodrim-7-ene
CID 23955806
Strobilactone B
CID 23928031
[(4S,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4-hydroxy-10-methyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 15519706
Ustusolate E
CID 44480472
Withacoagulin H
CID 71524298
Ugandensolide
CID 12444581
[(3aR,4S,6S,6aR,8S,10aR)-8-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6,6a,7,8-hexahydro-3aH-benzo[h][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
CID 101909881
(1S,3S,6S,10R,12R,13R,16R)-3,10,12,16-tetramethyl-14-methylidene-15,17-dioxo-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icos-4-ene-4-carboxylic acid
CID 122177325
(4aR,10aS,11R,11bR)-11-hydroxy-4,4,8,11b-tetramethyl-1,2,3,4a,5,6,10a,11-octahydronaphtho[2,1-f][1]benzofuran-7,9-dione
CID 127041906

Frequently Asked Questions

What is the IUPAC name of Cinnamosmolide?
The IUPAC name of Cinnamosmolide (CID 12303262) is [(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate.
What is the SMILES notation for Cinnamosmolide?
The canonical SMILES for Cinnamosmolide is CC(=O)O[C@@H]1C=C2C(=O)OC[C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O.
What is the InChIKey of Cinnamosmolide?
The InChIKey is PSJFPRLDKNCZGQ-OSRSDYAFSA-N. The full InChI is InChI=1S/C17H24O5/c1-10(18)22-12-8-11-14(19)21-9-17(11,20)16(4)7-5-6-15(2,3)13(12)16/h8,12-13,20H,5-7,9H2,1-4H3/t12-,13+,16+,17-/m1/s1.
What are the key properties of Cinnamosmolide?
Cinnamosmolide has a molecular weight of 308.40 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Cinnamosmolide is sourced from PubChem (CID 12303262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).