(1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione

C20H26O6 — CID 163036195

IUPAC(1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione
SMILESCC1=C(CC[C@@]2(O)COC(=O)C2)[C@@]2(C)CCC[C@]3(C)C(=O)O[C@H](C1=O)[C@@H]32
InChIInChI=1S/C20H26O6/c1-11-12(5-8-20(24)9-13(21)25-10-20)18(2)6-4-7-19(3)16(18)15(14(11)22)26-17(19)23/h15-16,24H,4-10H2,1-3H3/t15-,16-,18-,19+,20+/m1/s1
InChIKeyJRBMIKVAUKDRCI-ZJXIFLPPSA-N
MW362.42 g/mol
LogP2.08
Rot. Bonds3

About (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione

(1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione (PubChem CID 163036195) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione.

Molecular Properties

Compound Name(1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione
PubChem CID163036195
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione
SMILESCC1=C(CC[C@@]2(O)COC(=O)C2)[C@@]2(C)CCC[C@]3(C)C(=O)O[C@H](C1=O)[C@@H]32
InChIInChI=1S/C20H26O6/c1-11-12(5-8-20(24)9-13(21)25-10-20)18(2)6-4-7-19(3)16(18)15(14(11)22)26-17(19)23/h15-16,24H,4-10H2,1-3H3/t15-,16-,18-,19+,20+/m1/s1
InChIKeyJRBMIKVAUKDRCI-ZJXIFLPPSA-N
XLogP2.08
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione with MolForge

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Launch Full Analysis

Related Compounds

13-Hydroxyballonigrinolide
CID 156161
(3aR,4R,8aS,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
CID 101792613
9-[2-(3-Hydroxy-5-oxooxolan-3-yl)ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione
CID 78178066
(8aR,8bR)-3a,4-dihydroxy-6,8b-dimethyl-4,5,8,8a-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,7-dione
CID 164673632
4-hydroxy-4-[2-(4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)ethyl]oxolan-2-one
CID 85241788
methyl (2S)-2-[(2R,4aS,5R,8aR)-5-acetyloxy-4a,8-dimethyl-3,6-dioxo-2,4,5,8a-tetrahydro-1H-naphthalen-2-yl]-2-hydroxypropanoate
CID 162940849
(4S)-4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 163043257
(4S)-4-[2-[(4R,4aR,8aR)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 163043258
4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 10712844
(4R)-4-[2-[(4S,4aS,8aS)-4-hydroxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-4-hydroxyoxolan-2-one
CID 102427310
(3aS,3bS,5aS,9aS,11aS)-11a-hydroxy-3b,6,6,9a-tetramethyl-1,3a,4,5,5a,7,8,9-octahydronaphtho[1,2-g][2]benzofuran-3,11-dione
CID 15409588
(1S,4R,8S,12R)-4,8,10-trimethyl-9-(3-methylbut-3-enyl)-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,5,11-trione
CID 21720703

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione?
The IUPAC name of (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione (CID 163036195) is (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione.
What is the SMILES notation for (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione?
The canonical SMILES for (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione is CC1=C(CC[C@@]2(O)COC(=O)C2)[C@@]2(C)CCC[C@]3(C)C(=O)O[C@H](C1=O)[C@@H]32.
What is the InChIKey of (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione?
The InChIKey is JRBMIKVAUKDRCI-ZJXIFLPPSA-N. The full InChI is InChI=1S/C20H26O6/c1-11-12(5-8-20(24)9-13(21)25-10-20)18(2)6-4-7-19(3)16(18)15(14(11)22)26-17(19)23/h15-16,24H,4-10H2,1-3H3/t15-,16-,18-,19+,20+/m1/s1.
What are the key properties of (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione?
(1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione has a molecular weight of 362.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8S,12R)-9-[2-[(3S)-3-hydroxy-5-oxooxolan-3-yl]ethyl]-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-9-ene-3,11-dione is sourced from PubChem (CID 163036195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).