[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate

C27H37NO3 — CID 70801285

IUPAC[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)C)ccc1N[C@H]2C1C=CC=CC1
InChIInChI=1S/C27H37NO3/c1-4-5-11-25(29)30-17-21-13-14-22-26(19-9-7-6-8-10-19)28-24-15-12-20(18(2)3)16-23(24)27(22)31-21/h6-9,12,15-16,18-19,21-22,26-28H,4-5,10-11,13-14,17H2,1-3H3/t19?,21-,22+,26+,27+/m1/s1
InChIKeyUSBCQFYXHJLTFX-OXTYXFMUSA-N
MW423.60 g/mol
LogP6.31
Rot. Bonds7

About [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate

[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate (PubChem CID 70801285) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate.

Molecular Properties

Compound Name[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
PubChem CID70801285
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate
SMILESCCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)C)ccc1N[C@H]2C1C=CC=CC1
InChIInChI=1S/C27H37NO3/c1-4-5-11-25(29)30-17-21-13-14-22-26(19-9-7-6-8-10-19)28-24-15-12-20(18(2)3)16-23(24)27(22)31-21/h6-9,12,15-16,18-19,21-22,26-28H,4-5,10-11,13-14,17H2,1-3H3/t19?,21-,22+,26+,27+/m1/s1
InChIKeyUSBCQFYXHJLTFX-OXTYXFMUSA-N
XLogP6.31
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?
The IUPAC name of [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate (CID 70801285) is [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate.
What is the SMILES notation for [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?
The canonical SMILES for [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate is CCCCC(=O)OC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(C)C)ccc1N[C@H]2C1C=CC=CC1.
What is the InChIKey of [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?
The InChIKey is USBCQFYXHJLTFX-OXTYXFMUSA-N. The full InChI is InChI=1S/C27H37NO3/c1-4-5-11-25(29)30-17-21-13-14-22-26(19-9-7-6-8-10-19)28-24-15-12-20(18(2)3)16-23(24)27(22)31-21/h6-9,12,15-16,18-19,21-22,26-28H,4-5,10-11,13-14,17H2,1-3H3/t19?,21-,22+,26+,27+/m1/s1.
What are the key properties of [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate?
[(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate has a molecular weight of 423.60 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl pentanoate is sourced from PubChem (CID 70801285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).