(1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene

C20H26O2 — CID 154357257

IUPAC(1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene
SMILESC[C@@]12CCC[C@H]1[C@@H]1C3OCCOC3c3ccccc3[C@H]1CC2
InChIInChI=1S/C20H26O2/c1-20-9-4-7-16(20)17-14(8-10-20)13-5-2-3-6-15(13)18-19(17)22-12-11-21-18/h2-3,5-6,14,16-19H,4,7-12H2,1H3/t14-,16+,17-,18?,19?,20+/m1/s1
InChIKeyPXKZKODTTWWONC-QLGULCGOSA-N
MW298.43 g/mol
LogP4.46
Rot. Bonds

About (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene

(1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene (PubChem CID 154357257) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene.

Molecular Properties

Compound Name(1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene
PubChem CID154357257
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene
SMILESC[C@@]12CCC[C@H]1[C@@H]1C3OCCOC3c3ccccc3[C@H]1CC2
InChIInChI=1S/C20H26O2/c1-20-9-4-7-16(20)17-14(8-10-20)13-5-2-3-6-15(13)18-19(17)22-12-11-21-18/h2-3,5-6,14,16-19H,4,7-12H2,1H3/t14-,16+,17-,18?,19?,20+/m1/s1
InChIKeyPXKZKODTTWWONC-QLGULCGOSA-N
XLogP4.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene?
The IUPAC name of (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene (CID 154357257) is (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene.
What is the SMILES notation for (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene?
The canonical SMILES for (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene is C[C@@]12CCC[C@H]1[C@@H]1C3OCCOC3c3ccccc3[C@H]1CC2.
What is the InChIKey of (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene?
The InChIKey is PXKZKODTTWWONC-QLGULCGOSA-N. The full InChI is InChI=1S/C20H26O2/c1-20-9-4-7-16(20)17-14(8-10-20)13-5-2-3-6-15(13)18-19(17)22-12-11-21-18/h2-3,5-6,14,16-19H,4,7-12H2,1H3/t14-,16+,17-,18?,19?,20+/m1/s1.
What are the key properties of (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene?
(1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene has a molecular weight of 298.43 g/mol, XLogP of 4.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,14S,15S,19S)-19-methyl-9,12-dioxapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-2,4,6-triene is sourced from PubChem (CID 154357257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).