(1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione

C16H20O5 — CID 45271087

IUPAC(1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13OCO[C@H]1CC(=O)[C@@]23C
InChIInChI=1S/C16H20O5/c1-8-4-5-10-9(2)14(18)21-13(10)15(3)11(17)6-12-16(8,15)20-7-19-12/h8,10,12-13H,2,4-7H2,1,3H3/t8-,10-,12-,13+,15-,16-/m0/s1
InChIKeyMKFAKRXABWCCBH-AEZQZKAESA-N
MW292.33 g/mol
LogP1.60
Rot. Bonds

About (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione

(1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione (PubChem CID 45271087) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione.

Molecular Properties

Compound Name(1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione
PubChem CID45271087
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13OCO[C@H]1CC(=O)[C@@]23C
InChIInChI=1S/C16H20O5/c1-8-4-5-10-9(2)14(18)21-13(10)15(3)11(17)6-12-16(8,15)20-7-19-12/h8,10,12-13H,2,4-7H2,1,3H3/t8-,10-,12-,13+,15-,16-/m0/s1
InChIKeyMKFAKRXABWCCBH-AEZQZKAESA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione?
The IUPAC name of (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione (CID 45271087) is (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione.
What is the SMILES notation for (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione?
The canonical SMILES for (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione is C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13OCO[C@H]1CC(=O)[C@@]23C.
What is the InChIKey of (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione?
The InChIKey is MKFAKRXABWCCBH-AEZQZKAESA-N. The full InChI is InChI=1S/C16H20O5/c1-8-4-5-10-9(2)14(18)21-13(10)15(3)11(17)6-12-16(8,15)20-7-19-12/h8,10,12-13H,2,4-7H2,1,3H3/t8-,10-,12-,13+,15-,16-/m0/s1.
What are the key properties of (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione?
(1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione has a molecular weight of 292.33 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,9R,10S,13S)-2,10-dimethyl-6-methylidene-8,14,16-trioxatetracyclo[8.6.0.01,13.05,9]hexadecane-7,11-dione is sourced from PubChem (CID 45271087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).