(1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione

C20H22O5 — CID 11653052

IUPAC(1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione
SMILESC[C@H]1COC2=C1C(=O)C1=C(C2=O)[C@@]23CCCC(C)(C)[C@@H]2C[C@@H]1OC3=O
InChIInChI=1S/C20H22O5/c1-9-8-24-17-12(9)15(21)13-10-7-11-19(2,3)5-4-6-20(11,18(23)25-10)14(13)16(17)22/h9-11H,4-8H2,1-3H3/t9-,10-,11-,20+/m0/s1
InChIKeyQWHJJEUAHWWKRX-NECJPBOMSA-N
MW342.39 g/mol
LogP2.50
Rot. Bonds

About (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione

(1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione (PubChem CID 11653052) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione.

Molecular Properties

Compound Name(1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione
PubChem CID11653052
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione
SMILESC[C@H]1COC2=C1C(=O)C1=C(C2=O)[C@@]23CCCC(C)(C)[C@@H]2C[C@@H]1OC3=O
InChIInChI=1S/C20H22O5/c1-9-8-24-17-12(9)15(21)13-10-7-11-19(2,3)5-4-6-20(11,18(23)25-10)14(13)16(17)22/h9-11H,4-8H2,1-3H3/t9-,10-,11-,20+/m0/s1
InChIKeyQWHJJEUAHWWKRX-NECJPBOMSA-N
XLogP2.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione?
The IUPAC name of (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione (CID 11653052) is (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione.
What is the SMILES notation for (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione?
The canonical SMILES for (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione is C[C@H]1COC2=C1C(=O)C1=C(C2=O)[C@@]23CCCC(C)(C)[C@@H]2C[C@@H]1OC3=O.
What is the InChIKey of (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione?
The InChIKey is QWHJJEUAHWWKRX-NECJPBOMSA-N. The full InChI is InChI=1S/C20H22O5/c1-9-8-24-17-12(9)15(21)13-10-7-11-19(2,3)5-4-6-20(11,18(23)25-10)14(13)16(17)22/h9-11H,4-8H2,1-3H3/t9-,10-,11-,20+/m0/s1.
What are the key properties of (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione?
(1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione has a molecular weight of 342.39 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione is sourced from PubChem (CID 11653052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).