(1R,8S,10S,13S)-13-hydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),5-diene-3,4-dione

C20H26O4 — CID 122178791

IUPAC(1R,8S,10S,13S)-13-hydroxy-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@]13CO[C@H]2C[C@H]1C(C)(C)C[C@H](O)C3
InChIInChI=1S/C20H26O4/c1-10(2)12-5-13-14-6-15-19(3,4)7-11(21)8-20(15,9-24-14)16(13)18(23)17(12)22/h5,10-11,14-15,21H,6-9H2,1-4H3/t11-,14-,15-,20+/m0/s1
InChIKeyFYYHBXSBPSRDEA-MRQYSOIQSA-N
MW330.42 g/mol
LogP2.60
Rot. Bonds1

About (1R,8S,10S,13S)-13-hydroxy-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,13S)-13-hydroxy-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 122178791) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,8S,10S,13S)-13-hydroxy-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,13S)-13-hydroxy-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 CID122178791
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,8S,10S,13S)-13-hydroxy-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@]13CO[C@H]2C[C@H]1C(C)(C)C[C@H](O)C3
InChIInChI=1S/C20H26O4/c1-10(2)12-5-13-14-6-15-19(3,4)7-11(21)8-20(15,9-24-14)16(13)18(23)17(12)22/h5,10-11,14-15,21H,6-9H2,1-4H3/t11-,14-,15-,20+/m0/s1
InChIKeyFYYHBXSBPSRDEA-MRQYSOIQSA-N
XLogP2.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
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,13S)-13-hydroxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,8S,10S,13S)-13-hydroxy-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,13S)-13-hydroxy-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 122178791) is (1R,8S,10S,13S)-13-hydroxy-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,13S)-13-hydroxy-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,13S)-13-hydroxy-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@]13CO[C@H]2C[C@H]1C(C)(C)C[C@H](O)C3.
What is the InChIKey of (1R,8S,10S,13S)-13-hydroxy-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 FYYHBXSBPSRDEA-MRQYSOIQSA-N. The full InChI is InChI=1S/C20H26O4/c1-10(2)12-5-13-14-6-15-19(3,4)7-11(21)8-20(15,9-24-14)16(13)18(23)17(12)22/h5,10-11,14-15,21H,6-9H2,1-4H3/t11-,14-,15-,20+/m0/s1.
What are the key properties of (1R,8S,10S,13S)-13-hydroxy-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,13S)-13-hydroxy-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 330.42 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,10S,13S)-13-hydroxy-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 122178791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).