(1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene

C15H14O — CID 98159009

IUPAC(1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene
SMILESCOc1cccc2c1[C@H]1[C@H]3[C@@H]2[C@H]2C=C[C@@H]2[C@H]13
InChIInChI=1S/C15H14O/c1-16-10-4-2-3-9-11-7-5-6-8(7)13-14(11)15(13)12(9)10/h2-8,11,13-15H,1H3/t7-,8-,11+,13-,14-,15+/m0/s1
InChIKeyYCSMNJDXPUOOSB-YYBWVHMRSA-N
MW210.28 g/mol
LogP2.94
Rot. Bonds1

About (1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene

(1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene (PubChem CID 98159009) has the molecular formula C15H14O and a molecular weight of 210.28 g/mol. Its IUPAC name is (1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene.

Molecular Properties

Compound Name(1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene
PubChem CID98159009
Molecular FormulaC15H14O
Molecular Weight210.28 g/mol
Exact Mass210.10
IUPAC Name(1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene
SMILESCOc1cccc2c1[C@H]1[C@H]3[C@@H]2[C@H]2C=C[C@@H]2[C@H]13
InChIInChI=1S/C15H14O/c1-16-10-4-2-3-9-11-7-5-6-8(7)13-14(11)15(13)12(9)10/h2-8,11,13-15H,1H3/t7-,8-,11+,13-,14-,15+/m0/s1
InChIKeyYCSMNJDXPUOOSB-YYBWVHMRSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene?
The IUPAC name of (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) is (1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene.
What is the SMILES notation for (1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene?
The canonical SMILES for (1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene is COc1cccc2c1[C@H]1[C@H]3[C@@H]2[C@H]2C=C[C@@H]2[C@H]13.
What is the InChIKey of (1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene?
The InChIKey is YCSMNJDXPUOOSB-YYBWVHMRSA-N. The full InChI is InChI=1S/C15H14O/c1-16-10-4-2-3-9-11-7-5-6-8(7)13-14(11)15(13)12(9)10/h2-8,11,13-15H,1H3/t7-,8-,11+,13-,14-,15+/m0/s1.
What are the key properties of (1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene?
(1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene has a molecular weight of 210.28 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,10S,13S,14S)-4-methoxypentacyclo[7.5.0.02,14.03,8.010,13]tetradeca-3(8),4,6,11-tetraene is sourced from PubChem (CID 98159009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).