(1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one

C14H20O3 — CID 139048928

IUPAC(1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
SMILESC[C@H]1CC[C@H]2CC(=O)O[C@H]2[C@]23O[C@@]2(C)CC[C@@H]13
InChIInChI=1S/C14H20O3/c1-8-3-4-9-7-11(15)16-12(9)14-10(8)5-6-13(14,2)17-14/h8-10,12H,3-7H2,1-2H3/t8-,9-,10-,12+,13-,14-/m0/s1
InChIKeyVQBSZZUDDGDXJH-KFRVAGPISA-N
MW236.31 g/mol
LogP2.29
Rot. Bonds

About (1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one

(1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one (PubChem CID 139048928) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one.

Molecular Properties

Compound Name(1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
PubChem CID139048928
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one
SMILESC[C@H]1CC[C@H]2CC(=O)O[C@H]2[C@]23O[C@@]2(C)CC[C@@H]13
InChIInChI=1S/C14H20O3/c1-8-3-4-9-7-11(15)16-12(9)14-10(8)5-6-13(14,2)17-14/h8-10,12H,3-7H2,1-2H3/t8-,9-,10-,12+,13-,14-/m0/s1
InChIKeyVQBSZZUDDGDXJH-KFRVAGPISA-N
XLogP2.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
The IUPAC name of (1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one (CID 139048928) is (1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one.
What is the SMILES notation for (1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
The canonical SMILES for (1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one is C[C@H]1CC[C@H]2CC(=O)O[C@H]2[C@]23O[C@@]2(C)CC[C@@H]13.
What is the InChIKey of (1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
The InChIKey is VQBSZZUDDGDXJH-KFRVAGPISA-N. The full InChI is InChI=1S/C14H20O3/c1-8-3-4-9-7-11(15)16-12(9)14-10(8)5-6-13(14,2)17-14/h8-10,12H,3-7H2,1-2H3/t8-,9-,10-,12+,13-,14-/m0/s1.
What are the key properties of (1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one?
(1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one has a molecular weight of 236.31 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,9S,10S,13S)-9,13-dimethyl-3,14-dioxatetracyclo[8.4.0.01,13.02,6]tetradecan-4-one is sourced from PubChem (CID 139048928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).