(1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione

C12H14O4 — CID 10775385

IUPAC(1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione
SMILESC=CC[C@@H]1OC(=O)[C@@H]2[C@H]1C[C@@H]1COC(=O)[C@@H]12
InChIInChI=1S/C12H14O4/c1-2-3-8-7-4-6-5-15-11(13)9(6)10(7)12(14)16-8/h2,6-10H,1,3-5H2/t6-,7+,8+,9+,10-/m1/s1
InChIKeyBXOLESRLWUTPKK-SQQIUAQRSA-N
MW222.24 g/mol
LogP0.91
Rot. Bonds2

About (1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione

(1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione (PubChem CID 10775385) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione.

Molecular Properties

Compound Name(1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione
PubChem CID10775385
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione
SMILESC=CC[C@@H]1OC(=O)[C@@H]2[C@H]1C[C@@H]1COC(=O)[C@@H]12
InChIInChI=1S/C12H14O4/c1-2-3-8-7-4-6-5-15-11(13)9(6)10(7)12(14)16-8/h2,6-10H,1,3-5H2/t6-,7+,8+,9+,10-/m1/s1
InChIKeyBXOLESRLWUTPKK-SQQIUAQRSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.91
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

(1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 58681974
5,9-Dimethylidene-4,10-dioxatricyclo[6.3.0.02,6]undecan-3-one
CID 89277830
(1R,2S,5R,6S,8R,9S)-5,9-bis(prop-2-enyl)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione
CID 10491712
(1R,2S,5S,6R,8S,9R)-5,9-bis(prop-2-enyl)-7-trimethylsilyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione
CID 10496967
methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate
CID 10584479
ethyl (3R,3aR,6S,6aR)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 11011862
ethyl (3S,3aR,6R,6aS)-3-heptyl-4-methylidene-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan-6-carboxylate
CID 15253225
(2AS,3S,3AR,5AS,6AS,6BS,6CS)-2-Oxo-2A,3,3A,5A,6,6A,6B,6C-octahydro-2H-cyclopenta[3,4]pentaleno[1,6-BC]furan-3-carboxylic acid
CID 90482334
Methyl (3S)-2-oxo-2A,3,3A,5A,6,6A,6B,6C-octahydro-2H-cyclopenta[3,4]pentaleno[1,6-BC]furan-3-carboxylate
CID 90482335
2-oxo-2a,3,3a,5a,6,6a,6b,6c-octahydro-2H-cyclopenta[3,4]pentaleno[1,6-bc]furan-3-carboxylic acid
CID 91944703
methyl (1R,4S,5S,6S,9R,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate
CID 93970614
methyl (1R,4S,5S,6R,9S,10S,11R)-3-oxo-2-oxatetracyclo[7.2.1.04,11.06,10]dodec-7-ene-5-carboxylate
CID 93970615

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione?
The IUPAC name of (1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione (CID 10775385) is (1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione.
What is the SMILES notation for (1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione?
The canonical SMILES for (1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione is C=CC[C@@H]1OC(=O)[C@@H]2[C@H]1C[C@@H]1COC(=O)[C@@H]12.
What is the InChIKey of (1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione?
The InChIKey is BXOLESRLWUTPKK-SQQIUAQRSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-8-7-4-6-5-15-11(13)9(6)10(7)12(14)16-8/h2,6-10H,1,3-5H2/t6-,7+,8+,9+,10-/m1/s1.
What are the key properties of (1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione?
(1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione has a molecular weight of 222.24 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione is sourced from PubChem (CID 10775385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).