(1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one

C15H18O3 — CID 10824327

IUPAC(1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
SMILESC=C1CC[C@@]23O[C@]2(C)CC[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]13
InChIInChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h10-12H,1-2,4-7H2,3H3/t10-,11+,12-,14+,15-/m0/s1
InChIKeyMTTHCEUZUAEDTP-OEMOEHNSSA-N
MW246.31 g/mol
LogP2.37
Rot. Bonds

About (1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one

(1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one (PubChem CID 10824327) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one.

Molecular Properties

Compound Name(1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
PubChem CID10824327
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one
SMILESC=C1CC[C@@]23O[C@]2(C)CC[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]13
InChIInChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h10-12H,1-2,4-7H2,3H3/t10-,11+,12-,14+,15-/m0/s1
InChIKeyMTTHCEUZUAEDTP-OEMOEHNSSA-N
XLogP2.37
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one?
The IUPAC name of (1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one (CID 10824327) is (1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one.
What is the SMILES notation for (1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one?
The canonical SMILES for (1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one is C=C1CC[C@@]23O[C@]2(C)CC[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]13.
What is the InChIKey of (1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one?
The InChIKey is MTTHCEUZUAEDTP-OEMOEHNSSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h10-12H,1-2,4-7H2,3H3/t10-,11+,12-,14+,15-/m0/s1.
What are the key properties of (1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one?
(1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one has a molecular weight of 246.31 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,10S,11R)-3-methyl-7,12-dimethylidene-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradecan-8-one is sourced from PubChem (CID 10824327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).