(1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

C15H20O3 — CID 15690505

IUPAC(1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1C[C@H]1O[C@@]21C
InChIInChI=1S/C15H20O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h8-13H,1,4-6H2,2-3H3/t8-,9+,10+,11-,12+,13+,15-/m1/s1
InChIKeyBJRMCDRHKBUSDR-JURJQQCVSA-N
MW248.32 g/mol
LogP2.31
Rot. Bonds

About (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one

(1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (PubChem CID 15690505) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
PubChem CID15690505
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one
SMILESC=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1C[C@H]1O[C@@]21C
InChIInChI=1S/C15H20O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h8-13H,1,4-6H2,2-3H3/t8-,9+,10+,11-,12+,13+,15-/m1/s1
InChIKeyBJRMCDRHKBUSDR-JURJQQCVSA-N
XLogP2.31
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The IUPAC name of (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one (CID 15690505) is (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one.
What is the SMILES notation for (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The canonical SMILES for (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1C[C@H]1O[C@@]21C.
What is the InChIKey of (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
The InChIKey is BJRMCDRHKBUSDR-JURJQQCVSA-N. The full InChI is InChI=1S/C15H20O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h8-13H,1,4-6H2,2-3H3/t8-,9+,10+,11-,12+,13+,15-/m1/s1.
What are the key properties of (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one?
(1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one has a molecular weight of 248.32 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,10R,12R,14S)-5,14-dimethyl-9-methylidene-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-4-one is sourced from PubChem (CID 15690505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).