(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-dione

C20H26O3 — CID 102280560

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-dione
SMILESCC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3
InChIInChI=1S/C20H26O3/c1-11(2)12-8-13-14-9-15-19(3,4)6-5-7-20(15,10-23-14)16(13)18(22)17(12)21/h8,11,14-15H,5-7,9-10H2,1-4H3/t14-,15-,20+/m0/s1
InChIKeyMCRKHQBQOAINHY-AUSJPIAWSA-N
MW314.43 g/mol
LogP3.63
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-dione

(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-dione (PubChem CID 102280560) has the molecular formula C20H26O3 and a molecular weight of 314.43 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-dione.

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-dione
PubChem CID102280560
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
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-dione
SMILESCC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3
InChIInChI=1S/C20H26O3/c1-11(2)12-8-13-14-9-15-19(3,4)6-5-7-20(15,10-23-14)16(13)18(22)17(12)21/h8,11,14-15H,5-7,9-10H2,1-4H3/t14-,15-,20+/m0/s1
InChIKeyMCRKHQBQOAINHY-AUSJPIAWSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dione 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-dione?
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-dione (CID 102280560) 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-dione.
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-dione?
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-dione is CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3.
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-dione?
The InChIKey is MCRKHQBQOAINHY-AUSJPIAWSA-N. The full InChI is InChI=1S/C20H26O3/c1-11(2)12-8-13-14-9-15-19(3,4)6-5-7-20(15,10-23-14)16(13)18(22)17(12)21/h8,11,14-15H,5-7,9-10H2,1-4H3/t14-,15-,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-dione?
(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-dione has a molecular weight of 314.43 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 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-dione is sourced from PubChem (CID 102280560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).