(3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one

C27H44O5 — CID 57319519

IUPAC(3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCCCCC[C@@H](C=C[C@@H]1[C@H]2CC(=O)C[C@@]2(C)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C27H44O5/c1-3-4-5-10-21(31-25-11-6-8-15-29-25)13-14-22-23-17-20(28)18-27(23,2)19-24(22)32-26-12-7-9-16-30-26/h13-14,21-26H,3-12,15-19H2,1-2H3/t21-,22+,23+,24+,25?,26?,27-/m0/s1
InChIKeyURADYMJCCFVJKP-FCQIOFDFSA-N
MW448.64 g/mol
LogP5.95
Rot. Bonds10

About (3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one

(3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 57319519) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is (3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID57319519
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name(3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCCCCC[C@@H](C=C[C@@H]1[C@H]2CC(=O)C[C@@]2(C)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C27H44O5/c1-3-4-5-10-21(31-25-11-6-8-15-29-25)13-14-22-23-17-20(28)18-27(23,2)19-24(22)32-26-12-7-9-16-30-26/h13-14,21-26H,3-12,15-19H2,1-2H3/t21-,22+,23+,24+,25?,26?,27-/m0/s1
InChIKeyURADYMJCCFVJKP-FCQIOFDFSA-N
XLogP5.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of (3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 57319519) is (3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for (3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for (3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one is CCCCC[C@@H](C=C[C@@H]1[C@H]2CC(=O)C[C@@]2(C)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is URADYMJCCFVJKP-FCQIOFDFSA-N. The full InChI is InChI=1S/C27H44O5/c1-3-4-5-10-21(31-25-11-6-8-15-29-25)13-14-22-23-17-20(28)18-27(23,2)19-24(22)32-26-12-7-9-16-30-26/h13-14,21-26H,3-12,15-19H2,1-2H3/t21-,22+,23+,24+,25?,26?,27-/m0/s1.
What are the key properties of (3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one?
(3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 448.64 g/mol, XLogP of 5.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aR)-6a-methyl-5-(oxan-2-yloxy)-4-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 57319519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).