(7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one

C13H16O3 — CID 154938203

IUPAC(7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
SMILESO=C1OC2C3CC(C2O1)[C@H]1C2CCC(C2)C31
InChIInChI=1S/C13H16O3/c14-13-15-11-7-4-8(12(11)16-13)10-6-2-1-5(3-6)9(7)10/h5-12H,1-4H2/t5?,6?,7?,8?,9-,10?,11?,12?/m1/s1
InChIKeyISHIRDFFSYJRSH-QDEJXFNLSA-N
MW220.27 g/mol
LogP2.20
Rot. Bonds

About (7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one

(7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one (PubChem CID 154938203) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one.

Molecular Properties

Compound Name(7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
PubChem CID154938203
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one
SMILESO=C1OC2C3CC(C2O1)[C@H]1C2CCC(C2)C31
InChIInChI=1S/C13H16O3/c14-13-15-11-7-4-8(12(11)16-13)10-6-2-1-5(3-6)9(7)10/h5-12H,1-4H2/t5?,6?,7?,8?,9-,10?,11?,12?/m1/s1
InChIKeyISHIRDFFSYJRSH-QDEJXFNLSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.20
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 (7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
The IUPAC name of (7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one (CID 154938203) is (7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one.
What is the SMILES notation for (7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
The canonical SMILES for (7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one is O=C1OC2C3CC(C2O1)[C@H]1C2CCC(C2)C31.
What is the InChIKey of (7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
The InChIKey is ISHIRDFFSYJRSH-QDEJXFNLSA-N. The full InChI is InChI=1S/C13H16O3/c14-13-15-11-7-4-8(12(11)16-13)10-6-2-1-5(3-6)9(7)10/h5-12H,1-4H2/t5?,6?,7?,8?,9-,10?,11?,12?/m1/s1.
What are the key properties of (7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one?
(7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one has a molecular weight of 220.27 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-10,12-dioxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-11-one is sourced from PubChem (CID 154938203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).