(8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one

C16H22O3 — CID 146261960

IUPAC(8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
SMILESCCCC1CC2CC1C1C3C[C@@H](C4OC(=O)OC34)C21
InChIInChI=1S/C16H22O3/c1-2-3-7-4-8-5-9(7)13-11-6-10(12(8)13)14-15(11)19-16(17)18-14/h7-15H,2-6H2,1H3/t7?,8?,9?,10-,11?,12?,13?,14?,15?/m1/s1
InChIKeyZMFLFBMFHPHVNU-KEWSAETOSA-N
MW262.35 g/mol
LogP3.23
Rot. Bonds2

About (8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one

(8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one (PubChem CID 146261960) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one.

Molecular Properties

Compound Name(8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
PubChem CID146261960
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
SMILESCCCC1CC2CC1C1C3C[C@@H](C4OC(=O)OC34)C21
InChIInChI=1S/C16H22O3/c1-2-3-7-4-8-5-9(7)13-11-6-10(12(8)13)14-15(11)19-16(17)18-14/h7-15H,2-6H2,1H3/t7?,8?,9?,10-,11?,12?,13?,14?,15?/m1/s1
InChIKeyZMFLFBMFHPHVNU-KEWSAETOSA-N
XLogP3.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
The IUPAC name of (8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one (CID 146261960) is (8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one.
What is the SMILES notation for (8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
The canonical SMILES for (8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one is CCCC1CC2CC1C1C3C[C@@H](C4OC(=O)OC34)C21.
What is the InChIKey of (8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
The InChIKey is ZMFLFBMFHPHVNU-KEWSAETOSA-N. The full InChI is InChI=1S/C16H22O3/c1-2-3-7-4-8-5-9(7)13-11-6-10(12(8)13)14-15(11)19-16(17)18-14/h7-15H,2-6H2,1H3/t7?,8?,9?,10-,11?,12?,13?,14?,15?/m1/s1.
What are the key properties of (8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
(8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one has a molecular weight of 262.35 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-4-propyl-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one is sourced from PubChem (CID 146261960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).