(1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione

C14H14O5 — CID 135012810

IUPAC(1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione
SMILESC=C1CC[C@@]23OC(=O)CC12C(=O)[C@H]1C(=O)OC[C@]13C
InChIInChI=1S/C14H14O5/c1-7-3-4-14-12(2)6-18-11(17)9(12)10(16)13(7,14)5-8(15)19-14/h9H,1,3-6H2,2H3/t9-,12+,13?,14-/m0/s1
InChIKeyIEFWOJBEXWOWTA-NPASRMPZSA-N
MW262.26 g/mol
LogP0.77
Rot. Bonds

About (1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione

(1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione (PubChem CID 135012810) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is (1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione.

Molecular Properties

Compound Name(1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione
PubChem CID135012810
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name(1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione
SMILESC=C1CC[C@@]23OC(=O)CC12C(=O)[C@H]1C(=O)OC[C@]13C
InChIInChI=1S/C14H14O5/c1-7-3-4-14-12(2)6-18-11(17)9(12)10(16)13(7,14)5-8(15)19-14/h9H,1,3-6H2,2H3/t9-,12+,13?,14-/m0/s1
InChIKeyIEFWOJBEXWOWTA-NPASRMPZSA-N
XLogP0.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione?
The IUPAC name of (1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione (CID 135012810) is (1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione.
What is the SMILES notation for (1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione?
The canonical SMILES for (1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione is C=C1CC[C@@]23OC(=O)CC12C(=O)[C@H]1C(=O)OC[C@]13C.
What is the InChIKey of (1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione?
The InChIKey is IEFWOJBEXWOWTA-NPASRMPZSA-N. The full InChI is InChI=1S/C14H14O5/c1-7-3-4-14-12(2)6-18-11(17)9(12)10(16)13(7,14)5-8(15)19-14/h9H,1,3-6H2,2H3/t9-,12+,13?,14-/m0/s1.
What are the key properties of (1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione?
(1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione has a molecular weight of 262.26 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-2-methyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,7,10-trione is sourced from PubChem (CID 135012810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).