(1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione

C15H18O5 — CID 91758437

IUPAC(1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione
SMILESCC1=C2C(=O)OC[C@@]2(C)[C@]23CC[C@@H](C)[C@]2(CC(=O)O3)O1
InChIInChI=1S/C15H18O5/c1-8-4-5-15-13(3)7-18-12(17)11(13)9(2)19-14(8,15)6-10(16)20-15/h8H,4-7H2,1-3H3/t8-,13-,14+,15-/m1/s1
InChIKeyCCVORUWVTGPVCI-LWFJWFQOSA-N
MW278.30 g/mol
LogP1.71
Rot. Bonds

About (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione

(1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione (PubChem CID 91758437) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione.

Molecular Properties

Compound Name(1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione
PubChem CID91758437
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione
SMILESCC1=C2C(=O)OC[C@@]2(C)[C@]23CC[C@@H](C)[C@]2(CC(=O)O3)O1
InChIInChI=1S/C15H18O5/c1-8-4-5-15-13(3)7-18-12(17)11(13)9(2)19-14(8,15)6-10(16)20-15/h8H,4-7H2,1-3H3/t8-,13-,14+,15-/m1/s1
InChIKeyCCVORUWVTGPVCI-LWFJWFQOSA-N
XLogP1.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione with MolForge

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Related Compounds

(3'E,4S,5R,6S,7S,8S,9S,10R)-5,9,10-trihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-10-propan-2-ylspiro[3-oxatricyclo[5.3.1.04,11]undec-1(11)-ene-6,5'-oxolane]-2,2'-dione
CID 10071934
4,7,8-trihydroxy-3'-(1-hydroxyethyl)-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione
CID 163192651
Gracilioether E
CID 71496863
Methyl 11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate
CID 57259405
(5aR,8aR,8bS)-4,8b-dimethyl-1,7,8,8b-tetrahydro-8a,5a-(epoxyethano)cyclopenta[b]furo[3,4-d]pyran-3,10(6H)-dione with enantiomer
CID 91758442
dimethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 134942099
methyl (2Z)-2-[(1R,4S)-1,4,8-triethyl-6-oxo-2,5-dioxatricyclo[5.2.1.04,10]decan-3-ylidene]acetate
CID 134961747
diethyl (1R,5S,7S)-6-propan-2-ylidene-10-oxatricyclo[5.2.1.01,5]dec-8-ene-3,3-dicarboxylate
CID 139115708
(3'S,3aS,4R,5S,5aS,6S,7R,8S)-4,7,8-trihydroxy-3'-[(1S)-1-hydroxyethyl]-5-methoxy-3,3,5a-trimethylspiro[4,5,7,8-tetrahydro-3aH-cyclopenta[g][2]benzofuran-6,5'-oxolane]-1,2'-dione
CID 10319465
[(4R,7R,9S,11S)-9-methyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate
CID 11253340
methyl (11Z)-11-ethylidene-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-5-ene-5-carboxylate
CID 57435918
[(4R,7R,11S)-9,9-dimethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(10)-en-11-yl] acetate
CID 134573194

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione?
The IUPAC name of (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione (CID 91758437) is (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione.
What is the SMILES notation for (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione?
The canonical SMILES for (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione is CC1=C2C(=O)OC[C@@]2(C)[C@]23CC[C@@H](C)[C@]2(CC(=O)O3)O1.
What is the InChIKey of (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione?
The InChIKey is CCVORUWVTGPVCI-LWFJWFQOSA-N. The full InChI is InChI=1S/C15H18O5/c1-8-4-5-15-13(3)7-18-12(17)11(13)9(2)19-14(8,15)6-10(16)20-15/h8H,4-7H2,1-3H3/t8-,13-,14+,15-/m1/s1.
What are the key properties of (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione?
(1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione has a molecular weight of 278.30 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,15R)-2,7,15-trimethyl-4,8,12-trioxatetracyclo[7.3.3.01,9.02,6]pentadec-6-ene-5,11-dione is sourced from PubChem (CID 91758437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).