(1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene

C15H14O — CID 94034953

IUPAC(1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene
SMILESCOc1ccc2c(c1)[C@H]1C=C[C@@H]2[C@H]2C=C[C@@H]21
InChIInChI=1S/C15H14O/c1-16-9-2-3-13-11-6-7-14(15(13)8-9)12-5-4-10(11)12/h2-8,10-12,14H,1H3/t10-,11-,12+,14+/m1/s1
InChIKeyOBFXLUZQOMFZHE-NMKXLXIOSA-N
MW210.28 g/mol
LogP3.25
Rot. Bonds1

About (1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene

(1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene (PubChem CID 94034953) has the molecular formula C15H14O and a molecular weight of 210.28 g/mol. Its IUPAC name is (1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene.

Molecular Properties

Compound Name(1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene
PubChem CID94034953
Molecular FormulaC15H14O
Molecular Weight210.28 g/mol
Exact Mass210.10
IUPAC Name(1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene
SMILESCOc1ccc2c(c1)[C@H]1C=C[C@@H]2[C@H]2C=C[C@@H]21
InChIInChI=1S/C15H14O/c1-16-9-2-3-13-11-6-7-14(15(13)8-9)12-5-4-10(11)12/h2-8,10-12,14H,1H3/t10-,11-,12+,14+/m1/s1
InChIKeyOBFXLUZQOMFZHE-NMKXLXIOSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 91359455
3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
CID 20679326
(1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
CID 98162316
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CID 155898925
8-(2,4-dimethoxyphenyl)-3-methoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 54445831
5-methoxy-1H-inden-1-amine
CID 82157971
1-cyclopenta-2,4-dien-1-yl-3-methoxybenzene
CID 101067794
trans-(1S,2R)-2-(2,4-dimethoxyphenyl)cyclopropan-1-amine
CID 39238725
7-methoxy-4-methyl-1,2,3,3a,4,8b-hexahydroindeno[1,2-c]pyrrole
CID 11542980
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
azane;1,3-dimethoxybenzene
CID 70210283

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene?
The IUPAC name of (1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene (CID 94034953) is (1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene.
What is the SMILES notation for (1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene?
The canonical SMILES for (1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene is COc1ccc2c(c1)[C@H]1C=C[C@@H]2[C@H]2C=C[C@@H]21.
What is the InChIKey of (1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene?
The InChIKey is OBFXLUZQOMFZHE-NMKXLXIOSA-N. The full InChI is InChI=1S/C15H14O/c1-16-9-2-3-13-11-6-7-14(15(13)8-9)12-5-4-10(11)12/h2-8,10-12,14H,1H3/t10-,11-,12+,14+/m1/s1.
What are the key properties of (1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene?
(1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene has a molecular weight of 210.28 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,12S)-4-methoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2(7),3,5,10,13-pentaene is sourced from PubChem (CID 94034953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).