(3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene

C15H14O — CID 98556362

IUPAC(3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene
SMILESCOc1cccc2c1C1[C@H]3C4C5[C@H]3C2[C@@H]5[C@@H]14
InChIInChI=1S/C15H14O/c1-16-6-4-2-3-5-7(6)9-12-10-8(5)11-13(9)15(12)14(10)11/h2-4,8-15H,1H3/t8?,9?,10-,11+,12-,13-,14?,15?/m1/s1
InChIKeyPHICXBGTDAEVRO-WTEGDZJDSA-N
MW210.28 g/mol
LogP2.63
Rot. Bonds1

About (3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene

(3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene (PubChem CID 98556362) has the molecular formula C15H14O and a molecular weight of 210.28 g/mol. Its IUPAC name is (3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene.

Molecular Properties

Compound Name(3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene
PubChem CID98556362
Molecular FormulaC15H14O
Molecular Weight210.28 g/mol
Exact Mass210.10
IUPAC Name(3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene
SMILESCOc1cccc2c1C1[C@H]3C4C5[C@H]3C2[C@@H]5[C@@H]14
InChIInChI=1S/C15H14O/c1-16-6-4-2-3-5-7(6)9-12-10-8(5)11-13(9)15(12)14(10)11/h2-4,8-15H,1H3/t8?,9?,10-,11+,12-,13-,14?,15?/m1/s1
InChIKeyPHICXBGTDAEVRO-WTEGDZJDSA-N
XLogP2.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene?
The IUPAC name of (3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene (CID 98556362) is (3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene.
What is the SMILES notation for (3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene?
The canonical SMILES for (3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene is COc1cccc2c1C1[C@H]3C4C5[C@H]3C2[C@@H]5[C@@H]14.
What is the InChIKey of (3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene?
The InChIKey is PHICXBGTDAEVRO-WTEGDZJDSA-N. The full InChI is InChI=1S/C15H14O/c1-16-6-4-2-3-5-7(6)9-12-10-8(5)11-13(9)15(12)14(10)11/h2-4,8-15H,1H3/t8?,9?,10-,11+,12-,13-,14?,15?/m1/s1.
What are the key properties of (3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene?
(3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene has a molecular weight of 210.28 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S,8S)-11-methoxyhexacyclo[8.4.0.02,5.03,8.04,7.06,9]tetradeca-1(10),11,13-triene is sourced from PubChem (CID 98556362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).