(1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione

C20H26O5 — CID 102168232

IUPAC(1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione
SMILESCC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@@]4(OC(C)(C)OC(=O)C4=C[C@H]31)C2=O
InChIInChI=1S/C20H26O5/c1-11(2)7-8-19-12-9-13-15(21)23-18(5,6)25-20(13,16(19)22)10-14(12)17(3,4)24-19/h7,9,12,14H,8,10H2,1-6H3/t12-,14+,19+,20+/m1/s1
InChIKeyRTMHCWASDPRNBU-FINPGKJESA-N
MW346.42 g/mol
LogP3.08
Rot. Bonds2

About (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione

(1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione (PubChem CID 102168232) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione.

Molecular Properties

Compound Name(1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione
PubChem CID102168232
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione
SMILESCC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@@]4(OC(C)(C)OC(=O)C4=C[C@H]31)C2=O
InChIInChI=1S/C20H26O5/c1-11(2)7-8-19-12-9-13-15(21)23-18(5,6)25-20(13,16(19)22)10-14(12)17(3,4)24-19/h7,9,12,14H,8,10H2,1-6H3/t12-,14+,19+,20+/m1/s1
InChIKeyRTMHCWASDPRNBU-FINPGKJESA-N
XLogP3.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione with MolForge

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Related Compounds

(1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione
CID 73345322
1-O-methyllateriflorone
CID 73355967
(1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
CID 102168233
dimethyl (1S,4R)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
CID 134925027
Methyl 3-methoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-9-carboxylate
CID 100982224
Methyl 3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-9-carboxylate
CID 100982225
[4,4,13,13-Tetramethyl-11-(3-methylbut-2-enyl)-6,10-dioxo-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-en-9-yl] acetate
CID 5250347
methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10493285
dimethyl (1R,2R,7S,8S)-1,4,6,6,12,12-hexamethoxy-5,11-dioxotricyclo[6.2.2.02,7]dodeca-3,9-diene-2,9-dicarboxylate
CID 10528860
methyl (1R,3R,7R,8R)-1,3-dimethoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-ene-9-carboxylate
CID 10540842
dimethyl (1S,4R,5S)-4,7,7-trimethoxy-8-oxobicyclo[2.2.2]oct-2-ene-2,5-dicarboxylate
CID 10664008
methyl (1R,3R,6R,7R)-1,3-dimethoxy-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 10706991

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione?
The IUPAC name of (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione (CID 102168232) is (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione.
What is the SMILES notation for (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione?
The canonical SMILES for (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione is CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@@]4(OC(C)(C)OC(=O)C4=C[C@H]31)C2=O.
What is the InChIKey of (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione?
The InChIKey is RTMHCWASDPRNBU-FINPGKJESA-N. The full InChI is InChI=1S/C20H26O5/c1-11(2)7-8-19-12-9-13-15(21)23-18(5,6)25-20(13,16(19)22)10-14(12)17(3,4)24-19/h7,9,12,14H,8,10H2,1-6H3/t12-,14+,19+,20+/m1/s1.
What are the key properties of (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione?
(1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione has a molecular weight of 346.42 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione is sourced from PubChem (CID 102168232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).