(1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene

C13H18O — CID 134897885

IUPAC(1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene
SMILESCC1=C[C@@]23CO[C@H]4[C@@H]2[C@H](CC4(C)C)[C@@H]13
InChIInChI=1S/C13H18O/c1-7-4-13-6-14-11-10(13)8(9(7)13)5-12(11,2)3/h4,8-11H,5-6H2,1-3H3/t8-,9-,10+,11+,13+/m1/s1
InChIKeyHJNGSSKIKPBNHD-IIEKFROSSA-N
MW190.29 g/mol
LogP2.62
Rot. Bonds

About (1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene

(1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene (PubChem CID 134897885) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene.

Molecular Properties

Compound Name(1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene
PubChem CID134897885
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene
SMILESCC1=C[C@@]23CO[C@H]4[C@@H]2[C@H](CC4(C)C)[C@@H]13
InChIInChI=1S/C13H18O/c1-7-4-13-6-14-11-10(13)8(9(7)13)5-12(11,2)3/h4,8-11H,5-6H2,1-3H3/t8-,9-,10+,11+,13+/m1/s1
InChIKeyHJNGSSKIKPBNHD-IIEKFROSSA-N
XLogP2.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene?
The IUPAC name of (1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene (CID 134897885) is (1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene.
What is the SMILES notation for (1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene?
The canonical SMILES for (1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene is CC1=C[C@@]23CO[C@H]4[C@@H]2[C@H](CC4(C)C)[C@@H]13.
What is the InChIKey of (1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene?
The InChIKey is HJNGSSKIKPBNHD-IIEKFROSSA-N. The full InChI is InChI=1S/C13H18O/c1-7-4-13-6-14-11-10(13)8(9(7)13)5-12(11,2)3/h4,8-11H,5-6H2,1-3H3/t8-,9-,10+,11+,13+/m1/s1.
What are the key properties of (1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene?
(1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene has a molecular weight of 190.29 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,8S,11R)-5,5,9-trimethyl-3-oxatetracyclo[5.3.1.01,8.04,11]undec-9-ene is sourced from PubChem (CID 134897885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).