(1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene

C14H19ClO2 — CID 10445055

IUPAC(1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene
SMILESCl[C@]12CC3=C(C[C@]14CCCCC[C@@H]42)OCCO3
InChIInChI=1S/C14H19ClO2/c15-14-9-11-10(16-6-7-17-11)8-13(14)5-3-1-2-4-12(13)14/h12H,1-9H2/t12-,13-,14-/m0/s1
InChIKeyQSFMVXRDFLAUEJ-IHRRRGAJSA-N
MW254.76 g/mol
LogP3.60
Rot. Bonds

About (1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene

(1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene (PubChem CID 10445055) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is (1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene.

Molecular Properties

Compound Name(1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene
PubChem CID10445055
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name(1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene
SMILESCl[C@]12CC3=C(C[C@]14CCCCC[C@@H]42)OCCO3
InChIInChI=1S/C14H19ClO2/c15-14-9-11-10(16-6-7-17-11)8-13(14)5-3-1-2-4-12(13)14/h12H,1-9H2/t12-,13-,14-/m0/s1
InChIKeyQSFMVXRDFLAUEJ-IHRRRGAJSA-N
XLogP3.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene?
The IUPAC name of (1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene (CID 10445055) is (1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene.
What is the SMILES notation for (1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene?
The canonical SMILES for (1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene is Cl[C@]12CC3=C(C[C@]14CCCCC[C@@H]42)OCCO3.
What is the InChIKey of (1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene?
The InChIKey is QSFMVXRDFLAUEJ-IHRRRGAJSA-N. The full InChI is InChI=1S/C14H19ClO2/c15-14-9-11-10(16-6-7-17-11)8-13(14)5-3-1-2-4-12(13)14/h12H,1-9H2/t12-,13-,14-/m0/s1.
What are the key properties of (1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene?
(1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene has a molecular weight of 254.76 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,11S)-10-chloro-4,7-dioxatetracyclo[8.6.0.01,11.03,8]hexadec-3(8)-ene is sourced from PubChem (CID 10445055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).