(1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one

C17H26O2 — CID 134841747

IUPAC(1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C(=O)CC[C@@H]23
InChIInChI=1S/C17H26O2/c1-15(2)8-4-9-16(3)12(15)7-10-17-13(16)6-5-11(18)14(17)19-17/h12-14H,4-10H2,1-3H3/t12-,13+,14-,16-,17+/m1/s1
InChIKeyYSBRNKSQTZSVGI-QZCUMHFISA-N
MW262.39 g/mol
LogP3.73
Rot. Bonds

About (1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one

(1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one (PubChem CID 134841747) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one.

Molecular Properties

Compound Name(1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one
PubChem CID134841747
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C(=O)CC[C@@H]23
InChIInChI=1S/C17H26O2/c1-15(2)8-4-9-16(3)12(15)7-10-17-13(16)6-5-11(18)14(17)19-17/h12-14H,4-10H2,1-3H3/t12-,13+,14-,16-,17+/m1/s1
InChIKeyYSBRNKSQTZSVGI-QZCUMHFISA-N
XLogP3.73
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one?
The IUPAC name of (1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one (CID 134841747) is (1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one.
What is the SMILES notation for (1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one?
The canonical SMILES for (1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C(=O)CC[C@@H]23.
What is the InChIKey of (1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one?
The InChIKey is YSBRNKSQTZSVGI-QZCUMHFISA-N. The full InChI is InChI=1S/C17H26O2/c1-15(2)8-4-9-16(3)12(15)7-10-17-13(16)6-5-11(18)14(17)19-17/h12-14H,4-10H2,1-3H3/t12-,13+,14-,16-,17+/m1/s1.
What are the key properties of (1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one?
(1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one has a molecular weight of 262.39 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,10S,14S)-5,5,9-trimethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadecan-13-one is sourced from PubChem (CID 134841747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).