(1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene

C16H16O2 — CID 98162316

IUPAC(1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
SMILESCOc1ccc(OC)c2c1[C@@H]1C=C[C@@H]2[C@H]2C=C[C@@H]21
InChIInChI=1S/C16H16O2/c1-17-13-7-8-14(18-2)16-12-6-5-11(15(13)16)9-3-4-10(9)12/h3-12H,1-2H3/t9-,10-,11+,12+/m0/s1
InChIKeyFUSGIAVRWSPRGL-NNYUYHANSA-N
MW240.30 g/mol
LogP3.26
Rot. Bonds2

About (1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene

(1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene (PubChem CID 98162316) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene.

Molecular Properties

Compound Name(1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
PubChem CID98162316
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name(1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
SMILESCOc1ccc(OC)c2c1[C@@H]1C=C[C@@H]2[C@H]2C=C[C@@H]21
InChIInChI=1S/C16H16O2/c1-17-13-7-8-14(18-2)16-12-6-5-11(15(13)16)9-3-4-10(9)12/h3-12H,1-2H3/t9-,10-,11+,12+/m0/s1
InChIKeyFUSGIAVRWSPRGL-NNYUYHANSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene
CID 20679326
(1S,2R,9R,10S,13S,14S)-4,7-dimethoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3,5,7,11-tetraene
CID 98556349
(1R,8R)-3,6-dimethoxytricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene
CID 98162391
7-methoxy-2-methyl-3-oxatetracyclo[6.4.1.04,13.09,12]trideca-1,4(13),5,7,10-pentaene
CID 14046660
(1S,4S,11R,14R,21S,24R)-6,9,16,19,26,29-hexamethoxydecacyclo[22.6.1.14,11.114,21.02,23.03,12.05,10.013,22.015,20.025,30]tritriaconta-2,5,7,9,12,15,17,19,22,25,27,29-dodecaene
CID 10531635
(1S,8S)-3,6-dimethoxy-11-propan-2-ylidenetricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
CID 98162420
2,3-diiodo-1,4-dimethoxybenzene
CID 11653980
(4aZ,8aZ,12aZ,16aZ)-1,4,5,8,9,12,13,16-octamethoxytetraphenylene
CID 53328080
1,4,5,8-tetramethoxynaphthalene
CID 10220551
(1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene
CID 98159009
2,5,8,11,20-pentamethoxyhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
CID 102452050
3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 134859431

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene?
The IUPAC name of (1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene (CID 98162316) is (1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene.
What is the SMILES notation for (1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene?
The canonical SMILES for (1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene is COc1ccc(OC)c2c1[C@@H]1C=C[C@@H]2[C@H]2C=C[C@@H]21.
What is the InChIKey of (1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene?
The InChIKey is FUSGIAVRWSPRGL-NNYUYHANSA-N. The full InChI is InChI=1S/C16H16O2/c1-17-13-7-8-14(18-2)16-12-6-5-11(15(13)16)9-3-4-10(9)12/h3-12H,1-2H3/t9-,10-,11+,12+/m0/s1.
What are the key properties of (1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene?
(1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene has a molecular weight of 240.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,12S)-3,6-dimethoxytetracyclo[6.4.2.02,7.09,12]tetradeca-2,4,6,10,13-pentaene is sourced from PubChem (CID 98162316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).