(1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene

C15H18O — CID 155929907

IUPAC(1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene
SMILESC=CC1=C[C@@H]2C[C@H](C=C)[C@@H]3C=C[C@H](OC1)[C@@H]32
InChIInChI=1S/C15H18O/c1-3-10-7-12-8-11(4-2)13-5-6-14(15(12)13)16-9-10/h3-7,11-15H,1-2,8-9H2/t11-,12+,13-,14-,15+/m0/s1
InChIKeyNCBIABLCMFARIR-AIEDFZFUSA-N
MW214.31 g/mol
LogP3.12
Rot. Bonds2

About (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene

(1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene (PubChem CID 155929907) has the molecular formula C15H18O and a molecular weight of 214.31 g/mol. Its IUPAC name is (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene.

Molecular Properties

Compound Name(1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene
PubChem CID155929907
Molecular FormulaC15H18O
Molecular Weight214.31 g/mol
Exact Mass214.14
IUPAC Name(1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene
SMILESC=CC1=C[C@@H]2C[C@H](C=C)[C@@H]3C=C[C@H](OC1)[C@@H]32
InChIInChI=1S/C15H18O/c1-3-10-7-12-8-11(4-2)13-5-6-14(15(12)13)16-9-10/h3-7,11-15H,1-2,8-9H2/t11-,12+,13-,14-,15+/m0/s1
InChIKeyNCBIABLCMFARIR-AIEDFZFUSA-N
XLogP3.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene with MolForge

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Related Compounds

2H-Pyran, tetrahydro-2,4-dimethyl-6-(3-methylbicyclo(2.2.1)hept-5-en-2-yl)-, didehydro deriv.
CID 23454481
(12S)-12-methoxy-13-methylidenetricyclo[7.3.1.02,8]tridec-10-ene
CID 134855581
(1R,2S,5R,6R,7S)-5-propan-2-yloxytricyclo[5.2.1.02,6]deca-3,8-diene
CID 134931522
CID 135009286
CID 135009286
15-Oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene
CID 135009287
(1R,5R,7S)-9-methyl-8-methylidene-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 135043135
(1R,9S,11R)-15-oxatetracyclo[7.5.1.01,11.03,8]pentadeca-2,7-diene
CID 135043220
(2S,5S,6R)-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene
CID 155929543
(1S,3R,4S,7S,12R)-3-ethenyl-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene
CID 155929906
(2R,5S,6S)-3-but-3-enyl-5-prop-2-enoxytricyclo[5.2.1.02,6]deca-3,8-diene
CID 155930560
(1S,6R,8S,14R,15S)-2-oxatetracyclo[11.2.1.06,15.08,14]hexadeca-4,9,13(16)-triene
CID 155930658
(1S,6R,8S,14R,15S)-4-ethenyl-2-oxatetracyclo[11.2.1.06,15.08,14]hexadeca-4,9,13(16)-triene
CID 155930659

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene?
The IUPAC name of (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene (CID 155929907) is (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene.
What is the SMILES notation for (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene?
The canonical SMILES for (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene is C=CC1=C[C@@H]2C[C@H](C=C)[C@@H]3C=C[C@H](OC1)[C@@H]32.
What is the InChIKey of (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene?
The InChIKey is NCBIABLCMFARIR-AIEDFZFUSA-N. The full InChI is InChI=1S/C15H18O/c1-3-10-7-12-8-11(4-2)13-5-6-14(15(12)13)16-9-10/h3-7,11-15H,1-2,8-9H2/t11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene?
(1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene has a molecular weight of 214.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,7S,12R)-3,10-bis(ethenyl)-8-oxatricyclo[5.4.1.04,12]dodeca-5,10-diene is sourced from PubChem (CID 155929907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).