(1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione

C16H20O4 — CID 58681995

IUPAC(1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione
SMILESC=C1CC[C@@]23OC(=O)C[C@@]12[C@@H](C)[C@@]1(C)C(=O)OC[C@@]31C
InChIInChI=1S/C16H20O4/c1-9-5-6-16-13(3)8-19-12(18)14(13,4)10(2)15(9,16)7-11(17)20-16/h10H,1,5-8H2,2-4H3/t10-,13+,14-,15-,16-/m0/s1
InChIKeyXQACZEVZORQESJ-MNNDFKHZSA-N
MW276.33 g/mol
LogP2.23
Rot. Bonds

About (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione

(1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione (PubChem CID 58681995) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione
PubChem CID58681995
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione
SMILESC=C1CC[C@@]23OC(=O)C[C@@]12[C@@H](C)[C@@]1(C)C(=O)OC[C@@]31C
InChIInChI=1S/C16H20O4/c1-9-5-6-16-13(3)8-19-12(18)14(13,4)10(2)15(9,16)7-11(17)20-16/h10H,1,5-8H2,2-4H3/t10-,13+,14-,15-,16-/m0/s1
InChIKeyXQACZEVZORQESJ-MNNDFKHZSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione?
The IUPAC name of (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione (CID 58681995) is (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione.
What is the SMILES notation for (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione?
The canonical SMILES for (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione is C=C1CC[C@@]23OC(=O)C[C@@]12[C@@H](C)[C@@]1(C)C(=O)OC[C@@]31C.
What is the InChIKey of (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione?
The InChIKey is XQACZEVZORQESJ-MNNDFKHZSA-N. The full InChI is InChI=1S/C16H20O4/c1-9-5-6-16-13(3)8-19-12(18)14(13,4)10(2)15(9,16)7-11(17)20-16/h10H,1,5-8H2,2-4H3/t10-,13+,14-,15-,16-/m0/s1.
What are the key properties of (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione?
(1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione has a molecular weight of 276.33 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione is sourced from PubChem (CID 58681995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).