(1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene

C19H24O3 — CID 101075560

IUPAC(1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
SMILESCCCCCC1=C[C@@H]2[C@H]1[C@H]1O[C@@H]2c2c(OC)ccc(OC)c21
InChIInChI=1S/C19H24O3/c1-4-5-6-7-11-10-12-15(11)19-17-14(21-3)9-8-13(20-2)16(17)18(12)22-19/h8-10,12,15,18-19H,4-7H2,1-3H3/t12-,15+,18+,19-/m1/s1
InChIKeyNQHUNEZHHLCWQV-NHAHKUSKSA-N
MW300.40 g/mol
LogP4.58
Rot. Bonds6

About (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene

(1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene (PubChem CID 101075560) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene.

Molecular Properties

Compound Name(1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
PubChem CID101075560
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene
SMILESCCCCCC1=C[C@@H]2[C@H]1[C@H]1O[C@@H]2c2c(OC)ccc(OC)c21
InChIInChI=1S/C19H24O3/c1-4-5-6-7-11-10-12-15(11)19-17-14(21-3)9-8-13(20-2)16(17)18(12)22-19/h8-10,12,15,18-19H,4-7H2,1-3H3/t12-,15+,18+,19-/m1/s1
InChIKeyNQHUNEZHHLCWQV-NHAHKUSKSA-N
XLogP4.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene with MolForge

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Related Compounds

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CID 166753940
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CID 175061118

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
The IUPAC name of (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene (CID 101075560) is (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene.
What is the SMILES notation for (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
The canonical SMILES for (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene is CCCCCC1=C[C@@H]2[C@H]1[C@H]1O[C@@H]2c2c(OC)ccc(OC)c21.
What is the InChIKey of (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
The InChIKey is NQHUNEZHHLCWQV-NHAHKUSKSA-N. The full InChI is InChI=1S/C19H24O3/c1-4-5-6-7-11-10-12-15(11)19-17-14(21-3)9-8-13(20-2)16(17)18(12)22-19/h8-10,12,15,18-19H,4-7H2,1-3H3/t12-,15+,18+,19-/m1/s1.
What are the key properties of (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene?
(1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene has a molecular weight of 300.40 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,12R)-3,6-dimethoxy-10-pentyl-13-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene is sourced from PubChem (CID 101075560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).