(1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione

C20H24O4 — CID 46883443

IUPAC(1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione
SMILESCC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O
InChIInChI=1S/C20H24O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
InChIKeyMWAYCDXOVYWQPR-PJSUUKDQSA-N
MW328.41 g/mol
LogP3.16
Rot. Bonds1

About (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione

(1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione (PubChem CID 46883443) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione.

Molecular Properties

Compound Name(1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione
PubChem CID46883443
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione
SMILESCC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O
InChIInChI=1S/C20H24O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1
InChIKeyMWAYCDXOVYWQPR-PJSUUKDQSA-N
XLogP3.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione?
The IUPAC name of (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione (CID 46883443) is (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione.
What is the SMILES notation for (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione?
The canonical SMILES for (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione is CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3=O.
What is the InChIKey of (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione?
The InChIKey is MWAYCDXOVYWQPR-PJSUUKDQSA-N. The full InChI is InChI=1S/C20H24O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1.
What are the key properties of (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione?
(1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione has a molecular weight of 328.41 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,10S)-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4,15-trione is sourced from PubChem (CID 46883443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).