(1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene

C14H18O3 — CID 163988764

IUPAC(1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene
SMILESC[C@H]1OC2OC2C2C1[C@H]1O[C@@H]2C2=C1CCCC2
InChIInChI=1S/C14H18O3/c1-6-9-10(13-14(15-6)17-13)12-8-5-3-2-4-7(8)11(9)16-12/h6,9-14H,2-5H2,1H3/t6-,9?,10?,11+,12-,13?,14?/m1/s1
InChIKeyTYRPWLLFRPBGJS-VWSQTDBGSA-N
MW234.29 g/mol
LogP2.01
Rot. Bonds

About (1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene

(1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene (PubChem CID 163988764) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene.

Molecular Properties

Compound Name(1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene
PubChem CID163988764
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene
SMILESC[C@H]1OC2OC2C2C1[C@H]1O[C@@H]2C2=C1CCCC2
InChIInChI=1S/C14H18O3/c1-6-9-10(13-14(15-6)17-13)12-8-5-3-2-4-7(8)11(9)16-12/h6,9-14H,2-5H2,1H3/t6-,9?,10?,11+,12-,13?,14?/m1/s1
InChIKeyTYRPWLLFRPBGJS-VWSQTDBGSA-N
XLogP2.01
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,7R,10R,12S,13S,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-4-ene
CID 10679881

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene?
The IUPAC name of (1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene (CID 163988764) is (1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene.
What is the SMILES notation for (1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene?
The canonical SMILES for (1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene is C[C@H]1OC2OC2C2C1[C@H]1O[C@@H]2C2=C1CCCC2.
What is the InChIKey of (1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene?
The InChIKey is TYRPWLLFRPBGJS-VWSQTDBGSA-N. The full InChI is InChI=1S/C14H18O3/c1-6-9-10(13-14(15-6)17-13)12-8-5-3-2-4-7(8)11(9)16-12/h6,9-14H,2-5H2,1H3/t6-,9?,10?,11+,12-,13?,14?/m1/s1.
What are the key properties of (1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene?
(1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene has a molecular weight of 234.29 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,9R)-7-methyl-4,6,16-trioxapentacyclo[7.6.1.02,8.03,5.010,15]hexadec-10(15)-ene is sourced from PubChem (CID 163988764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).