(1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

C16H20O4 — CID 98405885

IUPAC(1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCC1=C[C@H]2[C@@H]([C@@H]3C=C[C@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O
InChIInChI=1S/C16H20O4/c1-8-7-10-11(16(4,20)12(8)17)9-5-6-14(10,2)13(18)15(9,3)19/h5-7,9-11,19-20H,1-4H3/t9-,10-,11+,14-,15-,16+/m0/s1
InChIKeySYNMHQWAAMUPDP-ANTCCZRYSA-N
MW276.33 g/mol
LogP1.02
Rot. Bonds

About (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

(1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 98405885) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID98405885
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCC1=C[C@H]2[C@@H]([C@@H]3C=C[C@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O
InChIInChI=1S/C16H20O4/c1-8-7-10-11(16(4,20)12(8)17)9-5-6-14(10,2)13(18)15(9,3)19/h5-7,9-11,19-20H,1-4H3/t9-,10-,11+,14-,15-,16+/m0/s1
InChIKeySYNMHQWAAMUPDP-ANTCCZRYSA-N
XLogP1.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 98405885) is (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is CC1=C[C@H]2[C@@H]([C@@H]3C=C[C@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O.
What is the InChIKey of (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is SYNMHQWAAMUPDP-ANTCCZRYSA-N. The full InChI is InChI=1S/C16H20O4/c1-8-7-10-11(16(4,20)12(8)17)9-5-6-14(10,2)13(18)15(9,3)19/h5-7,9-11,19-20H,1-4H3/t9-,10-,11+,14-,15-,16+/m0/s1.
What are the key properties of (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 276.33 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 98405885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).